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Cas Database

437707-51-2

437707-51-2

Identification

  • Molecular Formula:C9H9 Br I N O2

  • EINECS:

Synonyms:ETHYL 4-AMINO-3-BROMO-5-IODOBENZOATE;4-AMINO-3-BROMO-5-IODO-BENZOIC ACID ETHYL ESTER

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Safety information and MSDS

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  • Hazard Codes:

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  • Hazard Statement:

  • First-aid measures: General adviceConsult a physician. Show this safety data sheet to the doctor in attendance.If inhaled If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician. In case of skin contact Wash off with soap and plenty of water. Consult a physician. In case of eye contact Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician. If swallowed Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.

  • Fire-fighting measures: Suitable extinguishing media Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide. Wear self-contained breathing apparatus for firefighting if necessary.

  • Accidental release measures: Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8. Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the environment must be avoided. Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

  • Handling and storage: Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2. Store in cool place. Keep container tightly closed in a dry and well-ventilated place.

  • Exposure controls/personal protection:Occupational Exposure limit valuesBiological limit values Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday. Eye/face protection Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU). Skin protection Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it. Respiratory protection Wear dust mask when handling large quantities. Thermal hazards

Supplier and reference price

  • Manufacture/Brand
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  • Manufacture/Brand:TRC
  • Product Description:4-Amino-3-bromo-5-iodo-benzoicacidethylester
  • Packaging:100mg
  • Price:$ 65
  • Delivery:In stock
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  • Manufacture/Brand:J&W Pharmlab
  • Product Description:4-Amino-3-bromo-5-iodo-benzoicacidethylester 96%
  • Packaging:5g
  • Price:$ 3998
  • Delivery:In stock
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  • Manufacture/Brand:Crysdot
  • Product Description:Ethyl4-amino-3-bromo-5-iodobenzoate 95+%
  • Packaging:25g
  • Price:$ 634
  • Delivery:In stock
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  • Manufacture/Brand:Crysdot
  • Product Description:Ethyl4-amino-3-bromo-5-iodobenzoate 95+%
  • Packaging:10g
  • Price:$ 317
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  • Manufacture/Brand:Chemenu
  • Product Description:4-Amino-3-bromo-5-iodo-benzoicacidethylester 95%
  • Packaging:5g
  • Price:$ 196
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  • Manufacture/Brand:Chemenu
  • Product Description:4-Amino-3-bromo-5-iodo-benzoicacidethylester 95%
  • Packaging:10g
  • Price:$ 299
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  • Manufacture/Brand:Chemenu
  • Product Description:4-Amino-3-bromo-5-iodo-benzoicacidethylester 95%
  • Packaging:25g
  • Price:$ 598
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:4-Amino-3-bromo-5-iodo-benzoic acid ethyl ester
  • Packaging:1 g
  • Price:$ 125.4
  • Delivery:In stock
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:4-Amino-3-bromo-5-iodo-benzoic acid ethyl ester
  • Packaging:5 g
  • Price:$ 502.3
  • Delivery:In stock
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  • Manufacture/Brand:Biosynth Carbosynth
  • Product Description:4-Amino-3-bromo-5-iodo-benzoic acid ethyl ester
  • Packaging:2 g
  • Price:$ 200.6
  • Delivery:In stock
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Relevant articles and documentsAll total 2 Articles be found

Synthesis and self-association properties of diethynylbenzene macrocycles

Tobe, Yoshito,Utsumi, Naoto,Kawabata, Kazuya,Naemura, Koichiro

, p. 9325 - 9328 (2007/10/03)

We synthesized diethynylbenzene macrocycles (DBMs), cyclic oligomers of diethynylbenzene, having functional groups in the periphery of the macrocyclic framework and investigated their self-association properties in solution resulting from π-π stacking interaction. The tetrakis-DBM having hexadecyl ester groups showed dimerization behavior not only in chloroform-d, but also in o-dichlorobenzene-4.

m-Diethynylbenzene macrocycles: Syntheses and self-association behavior in solution

Tobe, Yoshito,Utsumi, Naoto,Kawabata, Kazuya,Nagano, Atsushi,Adachi, Kiyomi,Araki, Shunji,Sonoda, Motohiro,Hirose, Keiji,Naemura, Koichiro

, p. 5350 - 5364 (2007/10/03)

m-Diethynylbenzene macrocycles (DBMs), buta-1,3-diyne-bridged [4n]metacyclophanes, have been synthesized and their self-association behaviors in solution were investigated, Cyclic tetramers, hexamers, and octamers of DBMs having exo-annular octyl, hexadecyl, and 3,6,9-trioxadecyl ester groups were prepared by intermolecular oxidative coupling of dimer units or intramolecular cyclization of the corresponding open-chain oligomers. The aggregation properties were investigated by two methods, the 1H NMR spectra and the vapor pressure osmometry (VPO). Although some discrepancies were observed between the association constants obtained from the two methods, the qualitative view was consistent with each other. The analysis of self-aggregation by VPO revealed unique aggregation behavior of DBMs in acetone and toluene, which was not elucidated by the NMR method. Namely, the association constants for infinite association are several times larger than the dimerization constant, suggesting that the aggregation is enhanced by the formation of dimers (a nucleation mechanism). In polar solvents, DBMs aggregate more strongly than in chloroform due to the solvophobic interactions between the macrocyclic framework and the solvents. Moreover, DBMs self-associate in aromatic solvents such as toluene and o-xylene more readily than in chloroform. In particular, the hexameric DBM having a large macrocyclic cavity exhibits extremely large association constants in aromatic solvents. By comparing the aggregation properties of DBMs with the corresponding acyclic oligomers, the effect of the macrocyclic structure on the aggregation propensity was clarified. Finally, it turned out that DBMs tend to aggregate more readily than the corresponding phenylacetylene macrocycles, acetylene-bridged [2n]metacyclophanes, owing to the withdrawal of the electron density from the aromatic rings by the butadiyne linkages which facilitates π-π stacking interactions.

Process route upstream and downstream products

Process route

p-aminoethylbenzoate
94-09-7

p-aminoethylbenzoate

ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 99 percent / N-bromosuccinimide / CHCl3 / 4 h / 5 - 10 °C
2: 94 percent / ICl / acetic acid; H2O / 10 h / 80 °C
Multi-step reaction with 2 steps
1: NBS
2: ICl
ethyl 3-bromo-4-aminobenzoate
7149-03-3

ethyl 3-bromo-4-aminobenzoate

ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

Conditions
ConditionsYield
WithIodine monochloride;Inwater; acetic acid;at 80 ℃; for 10h;
94%
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

ethyl 3-bromo-5-iodobenzoate
186772-44-1

ethyl 3-bromo-5-iodobenzoate

Conditions
ConditionsYield
Withsulfuric acid; sodium nitrite;Inethanol; benzene;for 1.5h; Heating;
88%
Yield given; deamination;
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

ethyl 3-bromo-5-[(triisopropylsilyl)ethynyl]benzoate
437707-54-5

ethyl 3-bromo-5-[(triisopropylsilyl)ethynyl]benzoate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 88 percent / NaNO2; H2SO4 / benzene; ethanol / 1.5 h / Heating
2: 99 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 36 h
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

3-ethynyl-5-[(triisopropylsilyl)ethynyl]benzoic acid

3-ethynyl-5-[(triisopropylsilyl)ethynyl]benzoic acid

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: 88 percent / NaNO2; H2SO4 / benzene; ethanol / 1.5 h / Heating
2: 99 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 36 h
3: 92 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 16 h
4: 97 percent / KOH / tetrahydrofuran; H2O / 71 h / 20 °C
Multi-step reaction with 4 steps
1: deamination
2: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
3: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
4: LiOH / tetrahydrofuran; H2O / 18 h / Ambient temperature
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

ethyl 3-[(trimethylsilyl)ethynyl]-5-[(triisopropylsilyl)ethynyl]benzoate
186772-46-3

ethyl 3-[(trimethylsilyl)ethynyl]-5-[(triisopropylsilyl)ethynyl]benzoate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: 88 percent / NaNO2; H2SO4 / benzene; ethanol / 1.5 h / Heating
2: 99 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 36 h
3: 92 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 16 h
Multi-step reaction with 3 steps
1: deamination
2: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
3: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

hexadecyl 3-ethynyl-5-[(triisopropylsilyl)ethynyl]benzoate
437706-86-0

hexadecyl 3-ethynyl-5-[(triisopropylsilyl)ethynyl]benzoate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 88 percent / NaNO2; H2SO4 / benzene; ethanol / 1.5 h / Heating
2: 99 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 36 h
3: 92 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 16 h
4: 97 percent / KOH / tetrahydrofuran; H2O / 71 h / 20 °C
5: 91 percent / DMAP; DCC / 1,2-dichloro-ethane / 4 h / 20 °C
Multi-step reaction with 6 steps
1: deamination
2: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
3: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
4: LiOH / tetrahydrofuran; H2O / 18 h / Ambient temperature
5: SOCl2
6: Et3N / diethyl ether; benzene / 40 °C
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

C<sub>54</sub>H<sub>74</sub>O<sub>4</sub>
186772-50-9

C54H74O4

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: 88 percent / NaNO2; H2SO4 / benzene; ethanol / 1.5 h / Heating
2: 99 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 36 h
3: 92 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 16 h
4: 97 percent / KOH / tetrahydrofuran; H2O / 71 h / 20 °C
5: 91 percent / DMAP; DCC / 1,2-dichloro-ethane / 4 h / 20 °C
6: 96 percent / Cu(OAc)2; pyridine / 4 h / 20 °C
7: 22 percent / TBAF; water / tetrahydrofuran / 4 h / 20 °C
Multi-step reaction with 8 steps
1: deamination
2: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
3: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
4: LiOH / tetrahydrofuran; H2O / 18 h / Ambient temperature
5: SOCl2
6: Et3N / diethyl ether; benzene / 40 °C
7: Cu(AcO)2, pyridine / 50 °C
8: Bu4NF / tetrahydrofuran / Ambient temperature
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

C<sub>72</sub>H<sub>114</sub>O<sub>4</sub>Si<sub>2</sub>
437706-92-8

C72H114O4Si2

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: 88 percent / NaNO2; H2SO4 / benzene; ethanol / 1.5 h / Heating
2: 99 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 36 h
3: 92 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 16 h
4: 97 percent / KOH / tetrahydrofuran; H2O / 71 h / 20 °C
5: 91 percent / DMAP; DCC / 1,2-dichloro-ethane / 4 h / 20 °C
6: 96 percent / Cu(OAc)2; pyridine / 4 h / 20 °C
Multi-step reaction with 7 steps
1: deamination
2: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
3: Pd(dba)2, CuI, PPh3, Et3N / 70 °C
4: LiOH / tetrahydrofuran; H2O / 18 h / Ambient temperature
5: SOCl2
6: Et3N / diethyl ether; benzene / 40 °C
7: Cu(AcO)2, pyridine / 50 °C
ethyl 4-amino-3-bromo-5-iodobenzoate
437707-51-2

ethyl 4-amino-3-bromo-5-iodobenzoate

octyl 3-ethynyl-5-[(triisopropylsilyl)ethynyl]benzoate
437706-83-7

octyl 3-ethynyl-5-[(triisopropylsilyl)ethynyl]benzoate

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: 88 percent / NaNO2; H2SO4 / benzene; ethanol / 1.5 h / Heating
2: 99 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 36 h
3: 92 percent / Pd2(dba)3*CHCl3; triphenylphosphine; triethylamine / CuI / 16 h
4: 97 percent / KOH / tetrahydrofuran; H2O / 71 h / 20 °C
5: 93 percent / 4-(dimethylamino)pyridine; N,N-dicyclohexylcarbodiimide / 1,2-dichloro-ethane / 3.5 h / 20 °C

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Global( 11) Suppliers
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  • Amadis Chemical Co., Ltd.
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  • Antimex Chemical Limied
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  • Debye Scientific
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