N1,N1-Bis(2-chloroethyl)-1,4-benzenediamine
Basic information
- CAS
2067-58-5- Standard SMILES
Nc1ccc(N(CCCl)CCCl)cc1- InChIKey
HWAVIYAFGOQVNJ-UHFFFAOYSA-N- Molecular formula
- C10H14Cl2N2
- Average molar mass
- 233.13 g/mol
- Monoisotopic mass
- 232.05340381
Overview
RN given refers to parent cpd
Names & identifiers
- Preferred name
- N1,N1-Bis(2-chloroethyl)-1,4-benzenediamine
- IUPAC
- 4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine
- English name
- phenylenediamine mustard
- Molecular formula
- C10H14Cl2N2
- Molecular weight
- 233.14
Names & synonyms
Phenylenediamine mustard2067-58-5N,N-Bis(2-chloroethyl)-p-phenylenediamineE3A7MQB6LCDTXSID00174715N1,N1-Bis(2-chloroethyl)-1,4-benzenediamineRefChem:927357DTXCID9097206N1,N1-bis(2-chloroethyl)benzene-1,4-diamineN-(p-Amino-phenyl)-nitrogen mustardBRN 1641056N,N-Di(2-chloroethyl)-p-phenylenediamine
Show more names
Posaconazole Impurity 232
p-Aminophenyl derivative of nitrogen mustardp-Phenylenediamine, N,N-bis(2-chloroethyl)-N-(p-Amino-phenyl)-2,2'-dichlorodiethylamine4-N,4-N-bis(2-chloroethyl)benzene-1,4-diamine1,4-Benzenediamine, N1,N1-bis(2-chloroethyl)-N,N-bis(2-chloroethyl)benzene-1,4-diamine1,4-Benzenediamine, N,N-bis(2-chloroethyl)-CHEMBL275497
Database identifiers
- CAS
2067-58-5- PubChem CID
- 74946
- DTXSID
DTXSID00174715- ChEMBL
CHEMBL275497- UNII
- E3A7MQB6LC
- Nikkaji
- J50.195F
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 29.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 141
Physicochemical properties
- Melting point
- 220 °C · 220 °C (decomp)
- Boiling point
- 373.25 °C · 373.25°C (rough estimate)
- Density
- 1.2597 · 1.2597 (rough estimate)
- refractive index
- 1.64 · 1.6400 (estimate)
- pka
- 5.87 · 5.87±0.50(Predicted)
- Toxicity
- 50 ipr-rat: · LD50 ipr-rat: 2200 mg/kg DBANAD 33,1005,80
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
- LD50 ipr-rat: 2200 mg/kg DBANAD 33,1005,80
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
2 records
Compound notes
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