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52820-40-3

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Basic Information
CAS No.: 52820-40-3
Name: (3-CARBAMIMIDOYL-PHENYL)-ACETIC ACID
Molecular Structure:
Molecular Structure of 52820-40-3 ((3-CARBAMIMIDOYL-PHENYL)-ACETIC ACID)
Formula: C9H10N2O2
Molecular Weight: 178.19
Synonyms: (4-carbamimidoylphenyl)acetic acid;benzeneacetic acid, 4-(aminoiminomethyl)-;4-Amidinophenylacetic acid;
Density: 1.3 g/cm3
Boiling Point: 357.4 °C at 760 mmHg
Flash Point: 170 °C
PSA: 87.17000
LogP: 1.39780
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Specification

The Benzeneacetic acid,3-(aminoiminomethyl)-, with the CAS registry number 52820-40-3, has the systematic name of (4-carbamimidoylphenyl)acetic acid. It belongs to the product category of Amidine. And the molecular formula of this chemical is C9H10N2O2.

The physical properties of Benzeneacetic acid,3-(aminoiminomethyl)- are as following: (1)ACD/LogP: -0.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.54; (4)ACD/LogD (pH 7.4): -2.56; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 41.9 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 47 cm3; (15)Molar Volume: 137 cm3; (16)Polarizability: 18.63×10-24cm3; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 170 °C; (20)Enthalpy of Vaporization: 63.61 kJ/mol; (21)Boiling Point: 357.4 °C at 760 mmHg; (22)Vapour Pressure: 9.92E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc1ccc(cc1)C(=[N@H])N
(2)InChI: InChI=1/C9H10N2O2/c10-9(11)7-3-1-6(2-4-7)5-8(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)
(3)InChIKey: SSGFEOFDJDCDCI-UHFFFAOYAR