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116006-97-4

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Basic Information
CAS No.: 116006-97-4
Name: 1,2-Benzenediamine-15N2
Article Data: 2
Molecular Structure:
Molecular Structure of 116006-97-4 (1,2-Benzenediamine-15N2)
Formula: C6H8N2
Molecular Weight: 110.15912
Synonyms: 1,2-Phenylene diamine;Benzene-1,2-diamine;
Density: 1.15 g/cm3
Boiling Point: 257 °C at 760 mmHg
Flash Point: 124.9 °C
PSA: 52.04000
LogP: 2.01340
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Specification

The 1,2-Benzenediamine-15N2, with the CAS registry number 116006-97-4, is also known as 1,2-Phenylene diamine. This chemical's molecular formula is C6H8N2 and molecular weight is 110.15912. What's more, its IUPAC name and systematic name are the same which is called Benzene-1,2-diamine.

Physical properties about 1,2-Benzenediamine-15N2: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.01; (4)ACD/LogD (pH 7.4): 0.05; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.31; (8)ACD/KOC (pH 7.4): 25.41; (9)#H bond acceptors: 2; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 52.04 Å2; (13)Index of Refraction: 1.66; (14)Molar Refractivity: 34.72 cm3; (15)Molar Volume: 93.9 cm3; (16)Surface Tension: 57.5 dyne/cm; (17)Density: 1.15 g/cm3; (18)Flash Point: 124.9 °C; (19)Enthalpy of Vaporization: 49.45 kJ/mol; (20)Boiling Point: 257 °C at 760 mmHg; (21)Vapour Pressure: 0.0149 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Nc1ccccc1N
(2) InChI: InChI=1/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2
(3) InChIKey: GEYOCULIXLDCMW-UHFFFAOYAR