Basic information
- CAS
5441-68-9- Standard SMILES
O=C(O)C(CBr)c1ccccc1- InChIKey
REKPUONWQOZKPH-UHFFFAOYSA-N- Molecular formula
- C9H9BrO2
- Average molar mass
- 229.07 g/mol
- Monoisotopic mass
- 227.97859163
Names & identifiers
- Preferred name
- 3-Bromo-2-phenylpropanoic acid
- IUPAC
- 3-bromo-2-phenylpropanoic acid
Names & synonyms
3-bromo-2-phenylpropanoic acid5441-68-9NSC20988SCHEMBL766353-Bromo-2-phenylpropionic acid3-Bromo-2-phenyl-propanoic acidDTXSID90281245REKPUONWQOZKPH-UHFFFAOYSA-Nalpha-phenyl-beta-bromopropionic acidNSC-20988Benzeneacetic acid, |A-(bromomethyl)-DS-014110
Database identifiers
- CAS
5441-68-9- PubChem CID
- 228236
- DTXSID
DTXSID90281245
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 153
Related reactions
1 records
Compound notes
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