Benzoic acid, m-(bis(2-chloroethyl)amino)-
Basic information
- CAS
3085-98-1- Standard SMILES
O=C(O)c1cccc(N(CCCl)CCCl)c1- InChIKey
WVXYNWIVVDXMJC-UHFFFAOYSA-N- Molecular formula
- C11H13Cl2NO2
- Average molar mass
- 262.13 g/mol
- Monoisotopic mass
- 261.032334
Names & identifiers
- Preferred name
- Benzoic acid, m-(bis(2-chloroethyl)amino)-
- IUPAC
- 3-[bis(2-chloroethyl)amino]benzoic acid
- English name
- 3-(Bis(2-chloroethyl)amino)benzoic acid
- Molecular formula
- C11H13Cl2NO2
- Molecular weight
- 262.13
Names & synonyms
3085-98-1BENZOIC ACID, m-(BIS(2-CHLOROETHYL)AMINO)-m-(Bis(2-chloroethyl)amino)benzoic acid3-(Bis(2-chloroethyl)amino)benzoic acidBenzoic acid, 3-(bis(2-chloroethyl)amino)-NSC 240365BRN 28105413-[bis(2-chloroethyl)amino]benzoic acidBenzoic acid, 3-[bis(2-chloroethyl)amino]-DTXSID901848684-14-00-01098 (Beilstein Handbook Reference)RefChem:327720
Show more names
m-[Bis(2-chloroethyl)amino]benzoic acid
DTXCID30107359253FP6F9Z7NSC-240365NSC240365UNII-253FP6F9Z7SCHEMBL7470725CHEMBL3246970WVXYNWIVVDXMJC-UHFFFAOYSA-N
Database identifiers
- CAS
3085-98-1- PubChem CID
- 18332
- DTXSID
DTXSID90184868- ChEMBL
CHEMBL3246970- UNII
- 253FP6F9Z7
- Nikkaji
- J73.866B
Properties
Computed structural properties
- XLogP
- 2.8
- 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
- 220
Physicochemical properties
- Melting point
- 177 · 177-178 °C(Solv: benzene (71-43-2))
- Boiling point
- 433.3 · 433.3±40.0 °C(Predicted)
- Density
- 1.339 · 1.339±0.06 g/cm3(Predicted)
- pka
- 4.48 · 4.48±0.50(Predicted)
- FDA UNII
- 253 FP6F9Z7 · 253FP6F9Z7
- Comptox DTXSID
- 90184868 · DTXSID90184868
Related reactions
2 records
Compound notes
Loading…