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137-49-5

Basic Information
CAS No.: 137-49-5
Name: 3-NITRO-4-CHLORO BENZENE SULFONANILIDE
Article Data: 7
Molecular Structure:
Molecular Structure of 137-49-5 (3-NITRO-4-CHLORO BENZENE SULFONANILIDE)
Formula: C12H9ClN2O4S
Molecular Weight: 312.733
Synonyms: Benzenesulfonanilide,4-chloro-3-nitro- (8CI);4-Chloro-3-nitro-N-phenylbenzenesulfonamide;4-Chloro-3-nitrobenzenesulfonanilide;NSC 93776;Benzenesulfonanilide, 4-chloro-3-nitro-;
EINECS: 205-297-2
Density: 1.545 g/cm3
Boiling Point: 474.5 °C at 760 mmHg
Flash Point: 240.8 °C
PSA: 100.37000
LogP: 4.72600
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Specification

The 4-Chloro-3-nitro-N-phenylbenzenesulfonamide, with the CAS registry number 137-49-5 and EINECS registry number 205-297-2, is also called Benzenesulfonanilide, 4-chloro-3-nitro-. It is a kind of organics, and should be stored at dry and cool environment. And the molecular formula of the chemical is C12H9ClN2O4S.

The characteristics of 4-Chloro-3-nitro-N-phenylbenzenesulfonamide are as followings: (1)ACD/LogP: 3.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.45; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 246.21; (6)ACD/BCF (pH 7.4): 159.59; (7)ACD/KOC (pH 5.5): 1788.3; (8)ACD/KOC (pH 7.4): 1159.13; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 91.58 Å2; (13)Index of Refraction: 1.661; (14)Molar Refractivity: 74.79 cm3; (15)Molar Volume: 202.3 cm3; (16)Polarizability: 29.64×10-24cm3; (17)Surface Tension: 67.3 dyne/cm; (18)Density: 1.545 g/cm3; (19)Flash Point: 240.8 °C; (20)Enthalpy of Vaporization: 73.79 kJ/mol; (21)Boiling Point: 474.5 °C at 760 mmHg; (22)Vapour Pressure: 3.59E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1Cl)S(=O)(=O)Nc2ccccc2
(2)InChI: InChI=1/C12H9ClN2O4S/c13-11-7-6-10(8-12(11)15(16)17)20(18,19)14-9-4-2-1-3-5-9/h1-8,14H
(3)InChIKey: BEEGBBKQFMABPW-UHFFFAOYAX