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Basic Information
CAS No.: 4213-40-5
Name: 2-[[4-[Bis(2-chloroethyl)amino]-2-methylphenyl]azo]benzoic acid
Molecular Structure:
Molecular Structure of 4213-40-5 (2-[[4-[Bis(2-chloroethyl)amino]-2-methylphenyl]azo]benzoic acid)
Formula: C18H19Cl2N3O2
Molecular Weight: 380.30
Synonyms: 2-{4-[bis-(2-chloro-ethyl)-amino]-2-methyl-phenylazo}-benzoic acid;Azobenzene-2-carboxylic acid,4'-(di-2''-chloroethylamino)-2'-methyl;Azo-mustard;4-(N,N-Di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene;2'-Carboxy-2-methylphenylazo nitrogen mustard;2-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]diazenyl]benzoic acid;CB 1414;2-{4-[Bis-(2-chlor-aethyl)-amino]-2-methyl-phenylazo}-benzoesaeure;
Density: 1.27g/cm3
Boiling Point: 591.8°Cat760mmHg
Flash Point: 311.7°C
Safety: Poison by intraperitoneal and intravenous routes. Mutation data reported. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
PSA: 65.26000
LogP: 5.39260
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Chemistry

Empirical Formula of 2'-Carboxy-2-methylphenylazo nitrogen mustard (CAS NO.4213-40-5): C18H19Cl2N3O2
Molecular Weight: 380.2684 
Index of Refraction: 1.594
Density: 1.27 g/cm3
Flash Point: 311.7 °C
Enthalpy of Vaporization: 92.83 kJ/mol
Boiling Point: 591.8 °C at 760 mmHg
Vapour Pressure: 7.49E-15 mmHg at 25 °C
Structure of 2'-Carboxy-2-methylphenylazo nitrogen mustard (CAS NO.4213-40-5):
                             
IUPAC Name: 2-[4-[Bis(2-chloroethyl)amino]-2-methylphenyl]diazenylbenzoic acid
Canonical SMILES: CC1=C(C=CC(=C1)N(CCCl)CCCl)N=NC2=CC=CC=C2C(=O)O
InChI: InChI=1S/C18H19Cl2N3O2/c1-13-12-14(23(10-8-19)11-9-20)6-7-16(13)21-22-17-5-3-2-4-15(17)18(24)25/h2-7,12H,8-11H2,1H3,(H,24,25)
InChIKey: JRQFCUCILBFUNR-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

sln-dmg-par 35 µg

     BCPCA6    Biochemical Pharmacology. 5 (1960),206.
2.    

ipr-rat LD50:45 mg/kg

     JNCIAM    Journal of the National Cancer Institute. 50 (1973),243.
3.    

ivn-dog LDLo:950 µg/kg

     CCSUBJ    Cancer Chemotherapy Reports, Part 2. 2 (1965),202.
4.    

ivn-mky LDLo:950 µg/kg

     CCSUBJ    Cancer Chemotherapy Reports, Part 2. 2 (1965),202.

Safety Profile

Poison by intraperitoneal and intravenous routes. Mutation data reported. When heated to decomposition 2'-Carboxy-2-methylphenylazo nitrogen mustard (CAS NO.4213-40-5) emits very toxic fumes of Cl− and NOx.

Specification

 2'-Carboxy-2-methylphenylazo nitrogen mustard , its cas register number is 4213-40-5. It also can be called Azo Mustard ; Benzoic acid, o-((4-((2-chloroethyl)amino)-o-tolyl)azo)- (8CI) ; o-(4-Bis(beta-chloroethyl)amino-o-tolylazo)benzoic acid ; and Benzoic acid, 2-(4-bis(2-chloroethyl)amino-1-(o-tolyl))azo- .