The 3',4'-Dichloro-4-dimethylamino-azobenzene, with CAS registry number 17010-61-6, has the systematic name of 4-[(E)-(3,4-dichlorophenyl)diazenyl]-N,N-dimethylaniline. And its IUPAC name is 4-[(3,4-dichlorophenyl)diazenyl]-N,N-dimethylaniline. What's more, its classification code is Tumor data.
Physical properties of 3',4'-Dichloro-4-dimethylamino-azobenzene: (1)ACD/LogP: 5.75; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.75; (4)ACD/LogD (pH 7.4): 5.75; (5)ACD/BCF (pH 5.5): 13898.8; (6)ACD/BCF (pH 7.4): 13903.29; (7)ACD/KOC (pH 5.5): 32143.31; (8)ACD/KOC (pH 7.4): 32153.69; (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: 1.594; (14)Molar Refractivity: 80.86 cm3; (15)Molar Volume: 238 cm3; (16)Polarizability: 32.05×10-24cm3; (17)Surface Tension: 40.7 dyne/cm; (18)Enthalpy of Vaporization: 68.86 kJ/mol; (19)Vapour Pressure: 1.08E-07 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(/N=N/c1ccc(N(C)C)cc1)cc2Cl
(2)InChI: InChI=1/C14H13Cl2N3/c1-19(2)12-6-3-10(4-7-12)17-18-11-5-8-13(15)14(16)9-11/h3-9H,1-2H3/b18-17+
(3)InChIKey: UFIRCJCHYJYING-ISLYRVAYBH
(4)Std. InChI: InChI=1S/C14H13Cl2N3/c1-19(2)12-6-3-10(4-7-12)17-18-11-5-8-13(15)14(16)9-11/h3-9H,1-2H3/b18-17+
(5)Std. InChIKey: UFIRCJCHYJYING-ISLYRVAYSA-N
The toxicity data is as follows:
1. | orl-rat TDLo:15,120 mg/kg/36W-C:CAR | CBINA8 Chemico-Biological Interactions. 53 (1985),107. | ||
2. | orl-rat TD:11 g/kg/17W-I:ETA | CNREA8 Cancer Research. 30 (1970),1520. |
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