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63951-11-1

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Basic Information
CAS No.: 63951-11-1
Name: p-[(3-Chloro-p-tolyl)azo]-N,N-dimethylaniline
Molecular Structure:
Molecular Structure of 63951-11-1 (p-[(3-Chloro-p-tolyl)azo]-N,N-dimethylaniline)
Formula: C15H16ClN3
Molecular Weight: 273.79
Synonyms: Benzenamine,4-[(3-chloro-5-methylphenyl)azo]-N,N-dimethyl- (9CI);
Density: 1.12g/cm3
Boiling Point: 419.5 °C at 760 mmHg
Flash Point: 207.5 °C
PSA: 27.96000
LogP: 5.12980
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Specification

The 3'-Chloro-4'-methyl-4-dimethylamino azobenzene, with CAS registry number 63951-11-1, has the systematic name of 4-[(E)-(3-chloro-4-methylphenyl)diazenyl]-N,N-dimethylaniline. And its IUPAC name is 4-[(3-chloro-4-methylphenyl)diazenyl]-N,N-dimethylaniline. What's more, its classification codes are Mutation data and Tumor data.

Physical properties of 3'-Chloro-4'-methyl-4-dimethylamino azobenzene: (1)ACD/LogP: 5.60; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.6; (4)ACD/LogD (pH 7.4): 5.6; (5)ACD/BCF (pH 5.5): 10687.66; (6)ACD/BCF (pH 7.4): 10696.54; (7)ACD/KOC (pH 5.5): 26629.27; (8)ACD/KOC (pH 7.4): 26651.41; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 27.96 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 80.68 cm3; (15)Molar Volume: 243.9 cm3; (16)Polarizability: 31.98×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Enthalpy of Vaporization: 67.32 kJ/mol; (19)Vapour Pressure: 3.02E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cc(/N=N/c1ccc(N(C)C)cc1)ccc2C
(2)InChI: InChI=1/C15H16ClN3/c1-11-4-5-13(10-15(11)16)18-17-12-6-8-14(9-7-12)19(2)3/h4-10H,1-3H3/b18-17+
(3)InChIKey: FELKFKKBPTXZKA-ISLYRVAYBP
(4)Std. InChI: InChI=1S/C15H16ClN3/c1-11-4-5-13(10-15(11)16)18-17-12-6-8-14(9-7-12)19(2)3/h4-10H,1-3H3/b18-17+
(5)Std. InChIKey: FELKFKKBPTXZKA-ISLYRVAYSA-N

The toxicity data is as follows:

1.

    

mma-sat 250 nmol/plate

     CNREA8    Cancer Research. 46 (1986),1654.
2.    

dns-rat:lvr 10 µmol/L

     CNREA8    Cancer Research. 46 (1986),1654.