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85702-70-1

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Basic Information
CAS No.: 85702-70-1
Name: 5-CHLORO-2-METHYLAMINOBENZONITRILE
Article Data: 4
Molecular Structure:
Molecular Structure of 85702-70-1 (5-CHLORO-2-METHYLAMINOBENZONITRILE)
Formula: C8H7ClN2
Molecular Weight: 166.61
Synonyms: 5-Chloro-2-(methylamino)benzonitrile;
EINECS: 288-260-3
Density: 1.23 g/cm3
Boiling Point: 310.8 °C at 760 mmHg
Flash Point: 141.8 °C
PSA: 35.82000
LogP: 2.32638
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Specification

The 5-Chloro-2-(methylamino)benzonitrile is an organic compound with the formula C8H7ClN2. The IUPAC name of this chemical is 5-chloro-2-(methylamino)benzonitrile. With the CAS registry number 85702-70-1, it is also named as Benzonitrile,5-chloro-2-(methylamino)-. The product's category is Aromatic Nitriles.

Physical properties about this chemical are: (1)ACD/LogP: 2.25; (2)ACD/LogD (pH 5.5): 2.25; (3)ACD/LogD (pH 7.4): 2.25; (4)ACD/BCF (pH 5.5): 30.29; (5)ACD/BCF (pH 7.4): 30.29; (6)ACD/KOC (pH 5.5): 399.83; (7)ACD/KOC (pH 7.4): 399.9; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 27.03 Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 44.42 cm3; (14)Molar Volume: 135.2 cm3; (15) Polarizability: 17.61×10-24cm3; (16)Surface Tension: 48.4 dyne/cm; (17)Density: 1.23 g/cm3; (18)Flash Point: 141.8 °C; (19)Enthalpy of Vaporization: 55.17 kJ/mol; (20)Boiling Point: 310.8 °C at 760 mmHg; (21)Vapour Pressure: 0.000585 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(C#N)c(NC)cc1
(2)InChI: InChI=1/C8H7ClN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,11H,1H3 
(3)InChIKey: UFOXVUGKBFWWMB-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C8H7ClN2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4,11H,1H3
(5)Std. InChIKey: UFOXVUGKBFWWMB-UHFFFAOYSA-N