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| CAS No.: | 100-51-6 |
|---|---|
| Name: | Benzyl alcohol |
| Article Data: | 2360 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C7H8O |
| Molecular Weight: | 108.14 |
| Synonyms: | Benzyl alcohol (JP14/NF);Phenylmethyl alcohol;alpha-Hydroxytoluene;phenylcarbinol;Benzenecarbinol;.alpha.-Hydroxytoluene;(Hydroxymethyl)benzene;Phenylmethanol;Benzal alcohol;benzenemethanol;.alpha.-Toluenol;Methanol, phenyl-;Sunmorl BK 20;NCI-C06111;see Carbamo(dithioperox)imidic acid,phenylmethyl ester;Benzyl alcohol F.F.C.;Benzyl Alcohol , Natural;Benzyl alcohol nat.;benzoic alcohol;Benzyl Alcohol, Reagent;Phenolcarbinol;Phenyl Methanol;FEMA No. 2137;alpha-Toluenol;Benzyl Alcohol Natural;BenzylAlcohol(PhenylCarbinol); |
| EINECS: | 202-859-9 |
| Density: | 1.047 g/cm3 |
| Melting Point: | -15 °C |
| Boiling Point: | 204.7 °C at 760 mmHg |
| Flash Point: | 97.5 °C |
| Solubility: | 4.29 g/100 mL (20°C) in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn, T
|
| Risk Codes: | 20/22-63-43-36/37/38-23/24/25-45-40 |
| Safety: | 26-36/37-24/25-23-53 |
| Transport Information: | UN 1593 6.1/PG 3 |
| PSA: | 20.23000 |
| LogP: | 1.17890 |
| Conditions | Yield |
|---|---|
| With sodium aluminum tetrahydride In tetrahydrofuran at 0℃; for 0.5h; | 100% |
| With RuCl2(2-(diphenylphosphino)-N-(thiophen-2-ylmethyl)ethanamine)PPh3; hydrogen; sodium methylate In toluene at 100℃; under 37503.8 Torr; for 16h; Autoclave; | 100% |
| With dichloro(benzene)ruthenium(II) dimer; 2-((di-p-tolylphosphino)methyl)-1-methyl-1H-imidazole; potassium tert-butylate; hydrogen In tetrahydrofuran at 100℃; under 37503.8 Torr; for 4.5h; | 99% |
| Conditions | Yield |
|---|---|
| With Triethoxysilane; potassium fluoride for 36h; Product distribution; | 100% |
| With n-butyllithium; 1-methoxycyclohexa-1,4-diene In tetrahydrofuran; Petroleum ether for 5h; Product distribution; Ambient temperature; | 100% |
| With sodium tetrahydroborate In methanol; dichloromethane at 22℃; for 0.00166667h; also in other alcohols, also at other temperatures, also the reduction time required for 50percent reduction; | 100% |
| Conditions | Yield |
|---|---|
| With lithium aluminium tetrahydride; silica gel In hexane at 25℃; for 3h; | 100% |
| With diisopropoxytitanium(III) tetrahydroborate In dichloromethane at -20℃; for 0.133333h; | 100% |
| With trihexyl(tetradecyl)phosphonium decanoate*BH3 at 20℃; Product distribution / selectivity; | 99% |
| Conditions | Yield |
|---|---|
| With C32H34BrN5ORu; potassium tert-butylate; hydrogen In tetrahydrofuran at 70℃; under 37503.8 Torr; for 4h; Reagent/catalyst; | 100% |
| With C56H70Cl3N10Ru2(1+)*F6P(1-); potassium tert-butylate; hydrogen In tetrahydrofuran; dodecane at 70℃; under 37503.8 Torr; for 16h; Inert atmosphere; Glovebox; Autoclave; | 100% |
| With C32H32Cl2N2P2Ru; hydrogen; sodium methylate In para-xylene; toluene at 5 - 100℃; under 37503.8 Torr; for 4h; Reagent/catalyst; Glovebox; | 100% |
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In dichloromethane at -10℃; deprotection; | 100% |
| poly(4-vinylpyridinium) p-toluenesulfonate In tetrahydrofuran; ethanol at 75℃; for 30h; Hydrolysis; | 99% |
| With C24H20O3; toluene-4-sulfonic acid In tetrahydrofuran; methanol at 20℃; for 1h; | 99% |
benzyloxy-trimethylsilane
benzyl alcohol
| Conditions | Yield |
|---|---|
| With dinitrogen tetraoxide In dichloromethane at -10℃; deprotection; | 100% |
| With water; 1,1,1,3,3,3-hexamethyl-disilazane In dichloromethane at 20℃; for 0.25h; | 100% |
| montmorillonite K-10 for 0.0166667h; Solid phase reaction; desilylation; microwave irradiation; | 99% |
| Conditions | Yield |
|---|---|
| With tri-n-butyl-tin hydride; tetrakis(triphenylphosphine) palladium(0) In benzene at 5℃; | A n/a B 100% |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In o-xylene at 80℃; for 24h; Inert atmosphere; | 100% |
| Stage #1: benzyl formate With phenylsilane; C74H74Mn2N6P4 at 25℃; for 0.5h; Glovebox; Inert atmosphere; Stage #2: With sodium hydroxide In water at 25℃; for 2h; Glovebox; Inert atmosphere; | 99% |
| Stage #1: benzyl formate With phenylsilane; (Ph2PPrPDI)Mn at 25℃; for 0.25h; Glovebox; Inert atmosphere; Stage #2: With sodium hydroxide In water at 25℃; for 2h; Catalytic behavior; Reagent/catalyst; Glovebox; | 88% |
| Conditions | Yield |
|---|---|
| With C56H70Cl3N10Ru2(1+)*F6P(1-); potassium tert-butylate; hydrogen In tetrahydrofuran; dodecane at 70℃; under 37503.8 Torr; for 16h; Inert atmosphere; Glovebox; Autoclave; | 100% |
| With dichloro(benzene)ruthenium(II) dimer; 2-((di-p-tolylphosphino)methyl)-1-methyl-1H-imidazole; potassium tert-butylate; hydrogen In tetrahydrofuran at 100℃; under 37503.8 Torr; for 2h; | 99% |
| With C66H102N4OP2Ru; hydrogen In toluene at 105℃; under 22502.3 Torr; for 20h; Inert atmosphere; Glovebox; | 99% |
benzyl (1-chloroethyl) carbonate
A
benzyl 1-thiocyanoethylcarbonate
B
benzyl alcohol
| Conditions | Yield |
|---|---|
| With tetrabutyl phosphonium bromide In acetone for 18.5h; Heating; | A 100% B 18% |
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Benzyl alcohol is an organic compound with the formula C6H5CH2OH. With the cas number 100-51-6, it is also called (Hydroxymethyl)benzene;alcoolbenzylique;Bentalol;benzalalcohol;Benzalcohol;Benzenemethan-lo;benzenmethanol;Benzoyl alcohol. Benzyl Alcohol is an aromatic alcohol used as a preservative, as the active ingredient in head lice treatment, and as a solvent. It is most often created by combining benzyl chloride (a suspected carcinogen that has been used as a war gas) with sodium hydroxide (lye).
Physical properties about Benzyl alcohol are: (1)ACD/LogP: 1.055; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.06; (4)ACD/LogD (pH 7.4): 1.06; (5)ACD/BCF (pH 5.5): 3.73 ; (6)ACD/BCF (pH 7.4): 3.73; (7)ACD/KOC (pH 5.5): 89.37 ; (8)ACD/KOC (pH 7.4): 89.37; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.546; (13)Molar Refractivity: 32.704 cm3; (14)Molar Volume: 103.25 cm3; (15)Polarizability: 12.965 10-24cm3; (16)Surface Tension: 40.7179985046387 dyne/cm; (17)Density: 1.047 g/cm3; (18)Flash Point: 97.507 °C ; (19)Enthalpy of Vaporization: 46.614 kJ/mol; (20)Boiling Point: 204.699 °C at 760 mmHg; (21)Vapour Pressure: 0.158000007271767 mmHg at 25°C
Preparation of Benzyl Alcohol: Benzyl alcohol is produced naturally by many plants and is commonly found in fruits and teas. It is also found in a variety of essential oils including jasmine, hyacinth, and ylang-ylang. Benzyl alcohol is prepared by the hydrolysis of benzyl chloride using sodium hydroxide:
C6H5CH2Cl + NaOH → C6H5CH2OH + NaCl
It can also be prepared via a Grignard reaction by reacting phenylmagnesium bromide (C6H5MgBr) with formaldehyde, followed by acidification.
Uses of Benzyl Alcohol: Benzyl Alcohol (CAS NO.100-51-6) is used as a bacteriostatic preservative at low concentration in intravenous medications. It is also used as a general solvent for inks, paints, lacquers, and epoxy resin coatings.In organic synthesis, benzyl esters are good protecting groups due to they can be removed by mild hydrogenolysis. Besides Benzyl alcohol has been used as a dielectric solvent for the dielectrophoretic reconfiguration of nanowires. Moreover it is also a precursor to a variety of esters, used in the soap, perfume, and flavor industries. It is often added to intravenous medication solutions as a preservative because of its bacteriostatic and antipruritic properties. At last it is also used as a photographic developer.
When you are using this chemical, please be cautious about it as the following:
1. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice;
2. Wear suitable protective clothing and gloves;
3. Avoid contact with skin and eyes;
4. Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer);
5. Avoid exposure - obtain special instruction before use;
You can still convert the following datas into molecular structure:
(1)InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2;
(2)InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N;
(3)Smilesc1(ccccc1)CO
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 100mg/kg (100mg/kg) | Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972. | |
| cat | LDLo | intravenous | 625mg/kg (625mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 16, Pg. 1, 1920. | |
| cat | LDLo | skin | 10gm/kg (10000mg/kg) | GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: TREMOR | Journal of Pharmacology and Experimental Therapeutics. Vol. 84, Pg. 358, 1945. |
| dog | LDLo | intravenous | 50mg/kg (50mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: ATAXIA GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Toxicology and Applied Pharmacology. Vol. 18, Pg. 60, 1971. |
| dog | LDLo | parenteral | 9mg/kg (9mg/kg) | BEHAVIORAL: TREMOR LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Toxicology and Applied Pharmacology. Vol. 25, Pg. 153, 1973. |
| guinea pig | LD50 | oral | 2500mg/kg (2500mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(7), Pg. 81, 1985. | |
| mouse | LD50 | intraperitoneal | 650mg/kg (650mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Journal of Pharmaceutical Sciences. Vol. 75, Pg. 702, 1986. |
| mouse | LD50 | intravenous | 324mg/kg (324mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 135, Pg. 330, 1962. | |
| mouse | LD50 | oral | 1360mg/kg (1360mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 50(7), Pg. 81, 1985. | |
| rabbit | LD50 | oral | 1040mg/kg (1040mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Journal of Pharmacology and Experimental Therapeutics. Vol. 84, Pg. 358, 1945. |
| rabbit | LD50 | skin | 2gm/kg (2000mg/kg) | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 6, 1974. | |
| rat | LCLo | inhalation | 1000ppm/8H (1000ppm) | AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951. | |
| rat | LD50 | intraarterial | 441mg/kg (441mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA | Toxicology and Applied Pharmacology. Vol. 18, Pg. 60, 1971. |
| rat | LD50 | intraperitoneal | 400mg/kg (400mg/kg) | Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 6, 1974. | |
| rat | LD50 | intravenous | 53mg/kg (53mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Toxicology and Applied Pharmacology. Vol. 18, Pg. 60, 1971. |
| rat | LD50 | oral | 1230mg/kg (1230mg/kg) | BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |
| rat | LDLo | subcutaneous | 1700mg/kg (1700mg/kg) | BEHAVIORAL: COMA KIDNEY, URETER, AND BLADDER: OTHER CHANGES SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE | Revue Medicale de la Suisse Romande. Vol. 15, Pg. 561, 1895. |
