Basic information
- CAS
4213-40-5- Standard SMILES
Cc1cc(N(CCCl)CCCl)ccc1N=Nc1ccccc1C(=O)O- InChIKey
JRQFCUCILBFUNR-UHFFFAOYSA-N- Molecular formula
- C18H19Cl2N3O2
- Average molar mass
- 380.3 g/mol
- Monoisotopic mass
- 379.0854322
Overview
2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid is a nitrogen mustard.
Names & identifiers
- Preferred name
- 2-(2-(4-(Bis(2-chloroethyl)amino)-2-methylphenyl)diazenyl)benzoic acid
- IUPAC
- 2-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]diazenyl]benzoic acid
- English name
- 2-[[4-[Bis(2-chloroethyl)amino]-2-methylphenyl]azo]benzoic acid
- Molecular formula
- C18H19Cl2N3O2
- Molecular weight
- 380.27
Names & synonyms
4213-40-52-(2-(4-(Bis(2-chloroethyl)amino)-2-methylphenyl)diazenyl)benzoic acid2-[2-[4-[Bis(2-chloroethyl)amino]-2-methylphenyl]diazenyl]benzoic acidRefChem:1060806Azo-mustardAzo MustardCB 14142-[[4-[bis(2-chloroethyl)amino]-2-methylphenyl]azo]benzoic acidNSC-16498AI 3-263812'-Carboxy-2-methylphenylazo nitrogen mustard4-(N,N-Di-2''-chloroethylamino)-2-methyl-2'-carboxyazobenzene
Show more names
AI3-26381AI-3-26381
BENZOIC ACID, 2-(4-BIS(2-CHLOROETHYL)AMINO-2-METHYL)PHENYLAZO-2'-Carboxy-4-[bis(2-chloroethyl)amino]-2-methylazobenzeneAzobenzene-2-carboxylic acid, 4'-(di-2''-chloroethylamino)-2'-methyl-Benzoic acid, o-(4-(bis(2-chloroethyl)amino)-o-tolylazo)-Benzoic acid, o-[[4-[(2-chloroethyl)amino]-o-tolyl]azo]-Benzoic acid, 2-(4-bis(2-chloroethyl)amino-1-(o-tolyl))azo-Benzoic acid, 2-(4-bis(2-chloroethyl)amino-(2-methylphenyl))azo-2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid
Database identifiers
- CAS
4213-40-5- PubChem CID
- 20191
- DTXSID
DTXSID601039000- ChEBI
CHEBI:34193- UNII
- NL9BFV3XRT
- Nikkaji
- J54.522H
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 65.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 444
Physicochemical properties
- Boiling point
- 147.5 °C · 147.5°C (rough estimate)
- Density
- 1.4281 · 1.4281 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- pka
- 3.417 · 3.417±0.36(predicted)
- Toxicity
- 35 mg · sln-dmg-par 35 mg BCPCA6 5,206,60
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- sln-dmg-par 35 mg BCPCA6 5,206,60
Chemistry & industry
Applications
UsesAzo-mustard is a nitrogen mustard derivative with mutagenic effects in Drosophila melanogaster males[1].
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Additional notes
DefinitionChEBI: 2-({4-[bis(2-chloroethyl)amino]-2-methylphenyl}diazenyl)benzoic acid is a nitrogen mustard.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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