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62985-18-6

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Basic Information
CAS No.: 62985-18-6
Name: Benzoic acid, 2-[(2-cyanoethyl)amino]- (9CI)
Molecular Structure:
Molecular Structure of 62985-18-6 (Benzoic acid, 2-[(2-cyanoethyl)amino]- (9CI))
Formula: C10H10N2O2
Molecular Weight: 190.202
Synonyms: N-(2-Cyanoethyl)anthranilic acid;
Density: 1.286 g/cm3
Boiling Point: 448.7 °C at 760 mmHg
Flash Point: 225.2 °C
PSA: 73.12000
LogP: 1.78338
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Specification

The Benzoic acid, 2-[(2-cyanoethyl)amino]-, with the CAS registry number 62985-18-6, is also known as N-(2-Cyanoethyl)anthanilic acid. It belongs to the product category of Aminoacid. This chemical's molecular formula is C10H10N2O2 and molecular weight is 190.20. What's more, its IUPAC name is 2-(2-Cyanoethylamino)benzoic acid.

Physical properties about Benzoic acid, 2-[(2-cyanoethyl)amino]- are: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.29; (4)ACD/LogD (pH 7.4): ; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.93; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 53.33 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 51.97 cm3; (15)Molar Volume: 147.8 cm3; (16)Polarizability: 20.6×10-24 cm3; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.286 g/cm3; (19)Flash Point: 225.2 °C; (20)Enthalpy of Vaporization: 74.54 kJ/mol; (21)Boiling Point: 448.7 °C at 760 mmHg; (22)Vapour Pressure: 7.74E-09 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccccc1NCCC#N
(2) InChI: InChI=1/C10H10N2O2/c11-6-3-7-12-9-5-2-1-4-8(9)10(13)14/h1-2,4-5,12H,3,7H2,(H,13,14)
(3) InChIKey: OHJGTMYUTVYOQY-UHFFFAOYAU