3-Benzoyloxy-4-cyanobutanoic acid
Basic information
- CAS
138145-61-6- Standard SMILES
N#CC[C@@H](CC(=O)O)OC(=O)c1ccccc1- InChIKey
GKWZKZVNTLJRFP-JTQLQIEISA-N- Molecular formula
- C12H11NO4
- Average molar mass
- 233.22 g/mol
- Monoisotopic mass
- 233.06880783
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Benzoyloxy-4-cyanobutanoic acid
- IUPAC
- (3S)-3-benzoyloxy-4-cyanobutanoic acid
- English name
- 3-benzoyloxy-4-cyanobutanoic acid
- Molecular formula
- C12H11NO4
- Molecular weight
- 233.22
Names & synonyms
138145-61-63-Benzoyloxy-4-cyanobutanoic acidRefChem:911181(3s)-3-(benzoyloxy)-4-cyanobutanoic acidGKWZKZVNTLJRFP-JTQLQIEISA-DTXSID709299963-(BENZOYLOXY)-4-CYANOBUTANOIC ACIDInChI=1/C12H11NO4/c13-7-6-10(8-11(14)15)17-12(16)9-4-2-1-3-5-9/h1-5,10H,6,8H2,(H,14,15)/t10-/m0/s1Butanoic acid, 3-(benzoyloxy)-4-cyano-, (S)- (9CI)
Database identifiers
- CAS
138145-61-6- PubChem CID
- 192292
- DTXSID
DTXSID70929996
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 87.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Boiling point
- 470.5 · 470.5±40.0 °C(Predicted)
- Density
- 1.283 · 1.283±0.06 g/cm3(Predicted)
- pka
- 3.72 · 3.72±0.10(Predicted)
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Related reactions
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Compound notes
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