CAS No.5232-99-5,2-Propenoic acid,2-cyano-3,3-diphenyl-, ethyl ester Suppliers

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Basic Information

Molecular Structure:
CAS No.:	5232-99-5
Name:	2-Propenoic acid,2-cyano-3,3-diphenyl-, ethyl ester
Article Data:	17
Cas Database

Formula:	C₁₈H₁₅NO₂
Molecular Weight:	277.323
Synonyms:	Acrylicacid, 2-cyano-3,3-diphenyl-, ethyl ester (6CI,7CI,8CI);2-Cyano-3,3-diphenyl-2-propenoic acid ethyl ester;2-Cyano-3-phenylcinnamicacid ethyl ester;CE 2;CE 2 (ultraviolet absorber);Ethyl2-cyano-3,3-diphenyl-2-propenoate;Ethyl 2-cyano-3,3-diphenylacrylate;Ethyl2-cyano-3,3-diphenylpropenoate;Ethyl a-cyano-b,b-diphenylacrylate;Ethyl a-cyano-b-phenylcinnamate;Etocrylene;NSC 52678;Seesorb 501;UV Absorber 2;Uvinul 3035;Uvinul N 35;Viosorb 910;
EINECS:	226-029-0
Density:	1.141 g/cm³
Melting Point:	97-99 ºC
Boiling Point:	407.6 ºC at 760 mmHg
Flash Point:	199.4 ºC
Solubility:	N/A
Appearance:	N/A
Hazard Symbols:	Xi；N
Risk Codes:	36/37/38-50/53
Safety:	26-36-60-61
Transport Information:	UN 3077 9/PG 3
PSA:	50.09000
LogP:	3.57518

Synthetic route

: 1013-88-3
Benzophenone imine

: 105-56-6
ethyl 2-cyanoacetate

: 5232-99-5
etocrylene

Conditions

Conditions	Yield
In methanol at 35 - 85℃; Inert atmosphere;	96%

: 119-61-9
benzophenone

: 105-56-6
ethyl 2-cyanoacetate

: 5232-99-5
etocrylene

Conditions

Conditions	Yield
With ammonium acetate; pyrographite In n-heptane for 15h; Ionic liquid; Reflux;	94.1%
With acetic acid; 3-amino propanoic acid In benzene for 90h; Knoevenagel condensation; Heating;	64%

: 119-61-9
benzophenone

: 631-61-8
ammonium acetate

: 64-19-7
acetic acid

: 105-56-6
ethyl 2-cyanoacetate

: 71-43-2
benzene

: 5232-99-5
etocrylene

...Expand

: 64-17-5
ethanol

: 6197-30-4
octocrylene

A: 5232-99-5
etocrylene

B: 2-ethylhexyl 2-ethoxy-4-phenylquinoline-3-carboxylate

Conditions

Conditions	Yield
for 6h; Photolysis;

...Expand

: 104-76-7
2-Ethylhexyl alcohol

: 5232-99-5
etocrylene

: 6197-30-4
octocrylene

Conditions

Conditions	Yield
In sodium carbonate	99.8%
With sodium methylate In toluene for 8h; Reflux;	144.3 g

: 4437-01-8
3,6,9,12,15,18,21-heptaoxadocosan-1-ol

: 5232-99-5
etocrylene

: 1250862-76-0
2-cyano-3,3-diphenyl-acrylic acid [pluriol A350E] ester

Conditions

Conditions	Yield
Stage #1: 3,6,9,12,15,18,21-heptaoxadocosan-1-ol; etocrylene; titanium(IV) isopropylate at 155℃; for 24h; Inert atmosphere; Stage #2: With phosphoric acid In dichloromethane; water at 20℃; for 24h;	95%
Stage #1: 3,6,9,12,15,18,21-heptaoxadocosan-1-ol at 150℃; for 0.5h; Inert atmosphere; Stage #2: etocrylene With titanium(IV) isopropylate at 155℃; for 24h; Stage #3: With phosphoric acid In dichloromethane at 20℃; for 24h;	95%

: 4437-01-8
3,6,9,12,15,18,21-heptaoxadocosan-1-ol

: 5232-99-5
etocrylene

A: 64-17-5
ethanol

B: 1250862-76-0
2-cyano-3,3-diphenyl-acrylic acid [pluriol A350E] ester

Conditions

Conditions	Yield
Stage #1: 3,6,9,12,15,18,21-heptaoxadocosan-1-ol; etocrylene With titanium(IV)isopropoxide at 150 - 155℃; for 25h; Inert atmosphere; Stage #2: With phosphoric acid In water at 20℃; for 24h;	A n/a B 95%

...Expand

: 5232-99-5
etocrylene

: 25634-96-2
ethyl α-cyano-ββ-diphenylpropionate

Conditions

Conditions	Yield
With copper(II) acetate monohydrate; tert-butyl alcohol In tetrahydrofuran at 20℃; for 1h; Inert atmosphere; Sealed tube; chemoselective reaction;	94%
With methanol; (4,4'-di-tert-butyl-2,2'-dipyridyl)-bis-(2-phenylpyridine(-1H))-iridium(III) hexafluorophosphate; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate at 20℃; for 16h; Inert atmosphere; Irradiation; Sealed tube;	93%
With lithium diisopropyl amide In tetrahydrofuran at 0℃;	85%

: 5232-99-5
etocrylene

: 10380-41-3
2-cyano-3,3-diphenylacrylic acid

Conditions

Conditions	Yield
Stage #1: etocrylene With water; sodium hydroxide In methanol at 20℃; Stage #2: With hydrogenchloride In methanol; water	92%
Hydrolysis;
Stage #1: etocrylene With sodium hydroxide In ethanol; water at 20℃; for 8h; Stage #2: With hydrogenchloride In ethanol; water	3.2 g

4-Cyanochlorobenzene: 4-Cyanochlorobenzene

: 5232-99-5
etocrylene

: 2-(4-chlorophenyl)-3,3-diphenyl-4-ethoxycarbonyl-5-amino-3H-pyrrole

Conditions

Conditions	Yield
With samarium diiodide In tetrahydrofuran at 65℃; for 2h;	81%
With samarium; iodine In tetrahydrofuran at 65℃; for 10h;	52%

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Consensus Reports

Cyanide and its compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory.

Specification

The 3,3-Dicyclopropyl-2-(ethoxycarbonyl)-acrylonitrile, with its CAS registry number 5232-99-5, has the IUPAC name of ethyl 2-cyano-3,3-diphenylprop-2-enoate. As used as a pharmaceutical intermediate, its product categories are including C12 to C63 Polymer Science; Carbonyl Compounds; Esters; Polymer Additives; Stabilizers.

The physical properties of this chemical are as below: (1)ACD/LogP: 4.52; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 50.09; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 80.61 cm³; (9)Molar Volume: 243 cm³; (10)Polarizability: 31.95×10^-24 cm³; (11)Surface Tension: 46.1 dyne/cm; (12)Density: 1.141 g/cm³; (13)Flash Point: 199.4 °C; (14)Enthalpy of Vaporization: 65.95 kJ/mol; (15)Boiling Point: 407.6 °C at 760 mmHg; (16)Vapour Pressure: 7.46E-07 mmHg at 25°C; (17)Exact Mass: 277.110279; (18)MonoIsotopic Mass: 277.110279; (19)Topological Polar Surface Area: 50.1; (20)Heavy Atom Count: 21; (21)Complexity: 411.

Use of this chemical: 3,3-Dicyclopropyl-2-(ethoxycarbonyl)-acrylonitrile could react to produce 2-cyano-3,3-diphenyl-propionic acid ethyl ester. This reaction could happen in the presence of the reagent of palladium/charcoal and acetone in the condition of Hydrogenation.

When you are dealing with this chemical, you should be very careful. For one thing, it is irritating to eyes, respiratory system and skin and then may cause inflammation to the skin or other mucous membranes. For another thing, it is dangerous for the environment which may present an immediate or delayed danger to one or more components of the environment. For being very toxic to aquatic organisms, it may cause long-term adverse effects in the aquatic environment.

Therefore, you should wear suitable protective clothing. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When store it, this material and its container must be disposed of as hazardous waste and remember to avoid releasing to the environment. You could also refer to special instructions/safety data sheet.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
(2)InChI: InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3
(3)InChIKey: IAJNXBNRYMEYAZ-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,