Benzoic acid,2-(cyanomethyl)-, methyl ester supplier

Name
2-CYANOMETHYLBENZOIC ACID METHYL ESTER
EINECS
CAS No. 5597-04-6
Article Data8
CAS DataBase
Density 1.141 g/cm³
Solubility
Melting Point 49°C
Formula C₁₀H₉NO₂
Boiling Point 319.6 °C at 760 mmHg
Molecular Weight 175.187
Flash Point 149.6 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 23/24/25
Molecular Structure
Hazard Symbols
Synonyms methyl 2-(cyanomethyl)benzoate;benzoic acid, 2-(cyanomethyl)-, methyl ester;Methyl 2-(Cyanomethyl) Benzoate;o-Toluic acid, α-cyano-, methyl ester;2-Cyanomethyl-Benzoic Acid Methyl Ester;
PSA 50.09000
LogP 1.53928

Benzoic acid,2-(cyanomethyl)-, methyl ester Specification

The Benzoic acid,2-(cyanomethyl)-, methyl ester, with the CAS registry number 5597-04-6, has the systematic name of methyl 2-(cyanomethyl)benzoate. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₁₀H₉NO₂.

The characteristics of Benzoic acid,2-(cyanomethyl)-, methyl ester are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.43; (4)ACD/LogD (pH 7.4): 1.43; (5)ACD/BCF (pH 5.5): 7.15; (6)ACD/BCF (pH 7.4): 7.15; (7)ACD/KOC (pH 5.5): 142.26; (8)ACD/KOC (pH 7.4): 142.26; (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: 1.53; (14)Molar Refractivity: 47.48 cm³; (15)Molar Volume: 153.5 cm³; (16)Polarizability: 18.82×10^-24cm³; (17)Surface Tension: 44.7 dyne/cm; (18)Density: 1.141 g/cm³; (19)Flash Point: 149.6 °C; (20)Enthalpy of Vaporization: 56.12 kJ/mol; (21)Boiling Point: 319.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000336 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#CCc1ccccc1C(=O)OC
(2)InChI: InChI=1/C10H9NO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6H2,1H3
(3)InChIKey: CMADSXVGXNLKHA-UHFFFAOYAU

Product Name

2-CYANOMETHYLBENZOIC ACID METHYL ESTER

Benzoic acid,2-(cyanomethyl)-, methyl ester Specification

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