2-[(2-Cyanoethoxy)carbonyl]benzoic acid
Basic information
- CAS
31335-50-9- Standard SMILES
N#CCCOC(=O)c1ccccc1C(=O)O- InChIKey
DKUUKDDUYQFPFQ-UHFFFAOYSA-N- Molecular formula
- C11H9NO4
- Average molar mass
- 219.19 g/mol
- Monoisotopic mass
- 219.05315777
Names & identifiers
- Preferred name
- 2-[(2-Cyanoethoxy)carbonyl]benzoic acid
- IUPAC
- 2-(2-cyanoethoxycarbonyl)benzoic acid
Names & synonyms
31335-50-92-[(2-cyanoethoxy)carbonyl]benzoic acidNSC38963SCHEMBL10430715DTXSID40284781NSC-38963
Database identifiers
- CAS
31335-50-9- PubChem CID
- 236444
- DTXSID
DTXSID40284781
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 317
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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