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13288-86-3

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Basic Information
CAS No.: 13288-86-3
Name: ethyl 3-(cyanomethyl)-benzoate
Article Data: 4
Molecular Structure:
Molecular Structure of 13288-86-3 (ethyl 3-(cyanomethyl)-benzoate)
Formula: C11H11NO2
Molecular Weight: 189.214
Synonyms: m-Toluicacid, a-cyano-, ethyl ester (7CI,8CI);Ethyl 3-cyanomethylbenzoate;
EINECS: 236-302-6
Density: 1.112g/cm3
Boiling Point: 327 °C at 760 mmHg
Flash Point: 153.8 °C
PSA: 50.09000
LogP: 1.92938
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Specification

The Benzoic acid,3-(cyanomethyl)-, ethyl ester, with CAS registry number 13288-86-3, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of ethyl 3-(cyanomethyl)benzoate. And the chemical formula of this chemical is C11H11NO2.

Physical properties of Benzoic acid,3-(cyanomethyl)-, ethyl ester: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.96; (4)ACD/LogD (pH 7.4): 1.96; (5)ACD/BCF (pH 5.5): 18.12; (6)ACD/BCF (pH 7.4): 18.12; (7)ACD/KOC (pH 5.5): 276.79; (8)ACD/KOC (pH 7.4): 276.79; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 50.09 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 52.12 cm3; (15)Molar Volume: 170 cm3; (16)Polarizability: 20.66×10-24cm3; (17)Surface Tension: 43.5 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 153.8 °C; (20)Enthalpy of Vaporization: 56.93 kJ/mol; (21)Boiling Point: 327 °C at 760 mmHg; (22)Vapour Pressure: 0.000208 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1cc(ccc1)C(=O)OCC
(2)InChI: InChI=1/C11H11NO2/c1-2-14-11(13)10-5-3-4-9(8-10)6-7-12/h3-5,8H,2,6H2,1H3
(3)InChIKey: QGWJUDWWDUECLY-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C11H11NO2/c1-2-14-11(13)10-5-3-4-9(8-10)6-7-12/h3-5,8H,2,6H2,1H3
(5)Std. InChIKey: QGWJUDWWDUECLY-UHFFFAOYSA-N