4-(Bis(2-chloroethyl)amino)benzoic acid
Basic information
- CAS
1141-37-3- Standard SMILES
O=C(O)c1ccc(N(CCCl)CCCl)cc1- InChIKey
PCLQMXVMRDPVKX-UHFFFAOYSA-N- Molecular formula
- C11H13Cl2NO2
- Average molar mass
- 262.13 g/mol
- Monoisotopic mass
- 261.032334
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-(Bis(2-chloroethyl)amino)benzoic acid
- IUPAC
- 4-[bis(2-chloroethyl)amino]benzoic acid
- English name
- 4-N-bis(2-chloroethyl)aminobenzoic acid
- Molecular formula
- C11H13Cl2NO2
- Molecular weight
- 262.13
Names & synonyms
1141-37-34-(Bis(2-chloroethyl)amino)benzoic acid4-N-Bis(2-chloroethyl)aminobenzoic acid4-[Bis(2-chloroethyl)amino]benzoic acidBenzoic acid, 4-(bis(2-chloroethyl)amino)-Benzoic acid, 4-[bis(2-chloroethyl)amino]-KD3AZX3R33BENZOIC ACID, p-(BIS(2-CHLOROETHYL)AMINO)-DTXSID40150654NSC-26276Benzoic acid, p-[bis(2-chloroethyl)amino]-RefChem:99998
Show more names
DTXCID7073145Benzoic acid nitrogen mustardp-N,N-Bis(2-chloroethyl)aminobenzoic acidMFCD00043500NSC 26276BRN 0988858UNII-KD3AZX3R33WLN: QVR DN2G2G
Database identifiers
- CAS
1141-37-3- PubChem CID
- 14356
- DTXSID
DTXSID40150654- ChEMBL
CHEMBL12293- UNII
- KD3AZX3R33
- Nikkaji
- J41.217A
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 212
Physicochemical properties
- Density
- 1.3099 · 1.3099 (rough estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- FDA UNII
- 3 AZX3R33 · KD3AZX3R33
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Toxicity
- 50 ipr-rat: · LD50 ipr-rat: 96 mg/kg JMCMAR 8,167,65
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: 96 mg/kg JMCMAR 8,167,65
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
3 records
Compound notes
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