Benzeneacetic acid,3-cyano-, methyl ester supplier

Name
METHYL (3-CYANOPHENYL)ACETATE
EINECS
CAS No. 52798-00-2
Article Data15
CAS DataBase
Density 1.14 g/cm³
Solubility
Melting Point
Formula C₁₀H₉NO₂
Boiling Point 279.8 °C at 760 mmHg
Molecular Weight 175.187
Flash Point 127.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms (3-Cyanophenyl)aceticacid methyl ester;Methyl m-cyanophenylacetate;
PSA 50.09000
LogP 1.27378

Benzeneacetic acid,3-cyano-, methyl ester Specification

The Benzeneacetic acid, 3-cyano-, methyl ester, with the CAS registry number 52798-00-2, is also known as Methyl (3-cyanophenyl)acetate. It belongs to the product category of Pharmacetical. This chemical's molecular formula is C₁₀H₉NO₂ and molecular weight is 175.18. What's more, its IUPAC name is Methyl 2-(3-cyanophenyl)acetate.

Physical properties about Benzeneacetic acid, 3-cyano-, methyl ester are: (1)ACD/LogP: 1.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.4; (5)ACD/BCF (pH 5.5): 6.85; (6)ACD/BCF (pH 7.4): 6.85; (7)ACD/KOC (pH 5.5): 138.05; (8)ACD/KOC (pH 7.4): 138.05; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 50.09 Å²; (13)Index of Refraction: 1.528; (14)Molar Refractivity: 47.06 cm³; (15)Molar Volume: 152.6 cm³; (16)Polarizability: 18.65×10^-24 cm³; (17)Surface Tension: 45.7 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 127.1 °C; (20)Enthalpy of Vaporization: 51.85 kJ/mol; (21)Boiling Point: 279.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00394 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)Cc1cccc(C#N)c1
(2) InChI: InChI=1/C10H9NO2/c1-13-10(12)6-8-3-2-4-9(5-8)7-11/h2-5H,6H2,1H3
(3) InChIKey: SGEWFZYSRHJDRN-UHFFFAOYAR

Product Name

METHYL (3-CYANOPHENYL)ACETATE

Benzeneacetic acid,3-cyano-, methyl ester Specification

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