Basic information
- CAS
105650-35-9- Standard SMILES
O=CCc1cccc(C(=O)O)c1- InChIKey
CPOFFCWAFRUKDX-UHFFFAOYSA-N- Molecular formula
- C9H8O3
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.04734411
Names & identifiers
- Preferred name
- 3-(2-Oxoethyl)benzoic acid
- IUPAC
- 3-(2-oxoethyl)benzoic acid
Names & synonyms
3-(2-oxoethyl)benzoic acid105650-35-9MA287S2HG4SCHEMBL5070742SCHEMBL7282885Benzoic acid, 3-(2-oxoethyl)-EN300-1578730
Database identifiers
- CAS
105650-35-9- PubChem CID
- 20238917
- UNII
- MA287S2HG4
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 177
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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