Basic information
- CAS
100466-27-1- Standard SMILES
O=C(O)c1ccc(CBr)cc1[N+](=O)[O-]- InChIKey
WXFDVFNOBCZEQQ-UHFFFAOYSA-N- Molecular formula
- C8H6BrNO4
- Average molar mass
- 260.04 g/mol
- Monoisotopic mass
- 258.94802
Names & identifiers
- Preferred name
- 4-(Bromomethyl)-2-nitrobenzoic acid
- IUPAC
- 4-(bromomethyl)-2-nitrobenzoic acid
- English name
- 4-Carboxy-3-nitrobenzylbromide
- Molecular formula
- C8H6BrNO4
- Molecular weight
- 260.04
Names & synonyms
100466-27-14-(BROMOMETHYL)-2-NITROBENZOIC ACID4-CARBOXY-3-NITROBENZYLBROMIDESCHEMBL2276162DTXSID50620590Benzoic acid, 4-(bromomethyl)-2-nitro-
Database identifiers
- CAS
100466-27-1- PubChem CID
- 21947876
- DTXSID
DTXSID50620590
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 240
Physicochemical properties
- Boiling point
- 419.8 · 419.8±40.0 °C(Predicted)
- Density
- 1.814 · 1.814±0.06 g/cm3(Predicted)
- pka
- 2.1 · 2.10±0.25(Predicted)
Chemistry & industry
Suppliers2 total
CARBOCORE[email protected]
BIOGENE[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…