Basic information
- CAS
6656-59-3- Standard SMILES
O=C(CBr)COC(=O)c1ccccc1- InChIKey
NAPYNMHLUBOHQI-UHFFFAOYSA-N- Molecular formula
- C10H9BrO3
- Average molar mass
- 257.08 g/mol
- Monoisotopic mass
- 255.97351
Names & identifiers
- Preferred name
- Benzoic acid, bromoacetylmethyl ester
- IUPAC
- (3-bromo-2-oxopropyl) benzoate
- English name
- Benzoic acid 3-bromo-2-oxopropyl ester
- Molecular formula
- C10H9BrO3
- Molecular weight
- 257.08
Names & synonyms
Bromohydroxyacetone benzoateBENZOIC ACID, BROMOACETYLMETHYL ESTER1-Benzoyloxy-3-bromopropan-2-oneBRN 19604526656-59-3DTXSID20216742RefChem:327708DTXCID501392333-bromo-2-oxopropyl benzoateSCHEMBL4523401CHEMBL32764892-Propanone, 1-(benzoyloxy)-3-bromo-
Show more names
Benzoic acid 3-bromo-2-oxopropyl ester
Database identifiers
- CAS
6656-59-3- PubChem CID
- 23136
- DTXSID
DTXSID20216742- ChEMBL
CHEMBL3276489- Nikkaji
- J41.210D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 209
Physicochemical properties
- Melting point
- 82 · 82-85 °C
- Boiling point
- 365.4 · 365.4±22.0 °C(Predicted)
- Density
- 1.506 · 1.506±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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