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6331-96-0

Basic Information
CAS No.: 6331-96-0
Name: 3,4-Dichloroaniline-6-sulfonic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 6331-96-0 (3,4-Dichloroaniline-6-sulfonic acid)
Formula: C6H5Cl2NO3S
Molecular Weight: 242.083
Synonyms: NSC 37399;2-Amino-4,5-dichlorobenzenesulfonicacid;3,4-Dichloroaniline-6-sulfonic acid;
Density: 1.749 g/cm3
Melting Point: 8-10°C(lit.)
Boiling Point: 270°C(lit.)
Flash Point: 270°F
Appearance: white to yellowish powder
Hazard Symbols: HarmfulXn
Risk Codes: 20/21/22-36/37/38
Safety: 26-36
PSA: 88.77000
LogP: 3.48430
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Chemistry

IUPAC Name: 2-Amino-4,5-dichlorobenzenesulfonic acid 
Following is the structure of Benzenesulfonic acid,2-amino-4,5-dichloro- (CAS NO.6331-96-0):
                
Empirical Formula: C6H5Cl2NO3S
Molecular Weight: 242.0798
Index of Refraction: 1.648
Molar Refractivity: 50.37 cm3
Molar Volume: 138.3 cm3
Density: 1.749 g/cm3
Surface Tension of Benzenesulfonic acid,2-amino-4,5-dichloro- (CAS NO.6331-96-0): 71.5 dyne/cm
Appearance of Benzenesulfonic acid,2-amino-4,5-dichloro- (CAS NO.6331-96-0): white to yellowish powder
Canonical SMILES: C1=C(C(=CC(=C1Cl)Cl)S(=O)(=O)O)N
InChI: InChI=1S/C6H5Cl2NO3S/c7-3-1-5(9)6(2-4(3)8)13(10,11)12/h1-2H,9H2,(H,10,11,12)
InChIKey: AKLDPNVZTZIVFA-UHFFFAOYSA-N

Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 20/21/22-36/37/38 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
 S36:Wear suitable protective clothing.

Specification

 Benzenesulfonic acid,2-amino-4,5-dichloro- , its cas register number 6331-96-0. It also can be called 3,4-Dichloroaniline-6-sulfonic acid ; and 2-Amino-4,5-dichlorobenzenesulfonic acid . Its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].