Basic information
- CAS
2045-18-3- Standard SMILES
O=C(O)c1ccc(N(CCBr)CCBr)cc1- InChIKey
PDMWTJJWTBLAOZ-UHFFFAOYSA-N- Molecular formula
- C11H13Br2NO2
- Average molar mass
- 351.03 g/mol
- Monoisotopic mass
- 348.9313
Names & identifiers
- Preferred name
- Benzoic acid, p-(bis(2-bromoethyl)amino)-
- IUPAC
- 4-[bis(2-bromoethyl)amino]benzoic acid
- English name
- 4-[Bis(2-bromoethyl)amino]benzoic acid
- Molecular formula
- C11H13Br2NO2
- Molecular weight
- 351.03
Names & synonyms
2045-18-3BRN 2737221BENZOIC ACID, p-(BIS(2-BROMOETHYL)AMINO)-p-(Bis(2-bromoethyl)amino)benzoic acidDTXSID90174401RefChem:327838DTXCID10968924-[bis(2-bromoethyl)amino]benzoic acid4-[N,N-Bis(2-bromoethyl)amino]benzoic acidSCHEMBL7460843CHEMBL3246928PDMWTJJWTBLAOZ-UHFFFAOYSA-N
Show more names
Benzoic acid, 4-[bis(2-bromoethyl)amino]-
Database identifiers
- CAS
2045-18-3- PubChem CID
- 16283
- DTXSID
DTXSID90174401- ChEMBL
CHEMBL3246928- Nikkaji
- J41.206F
Properties
Computed structural properties
- XLogP
- 3.1
- 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
- Boiling point
- 451.8 · 451.8±40.0 °C(Predicted)
- Density
- 1.7493 · 1.7493 (rough estimate)
- refractive index
- 1.622 · 1.6220 (estimate)
- pka
- 5.05 · 5.05±0.10(Predicted)
- Toxicity
- 50 ipr-rat: · LD50 ipr-rat: 98 mg/kg JMCMAR 8,167,1965
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: 98 mg/kg JMCMAR 8,167,1965
Related reactions
2 records
Compound notes
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