(E)-2-(1,2-oxazol-3-yl)but-2-enoic acid
Basic information
- CAS
146098-66-0- Standard SMILES
C/C=C(/C(=O)O)c1ccon1- InChIKey
UKOQETYMMGZCDY-GORDUTHDSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
Names & identifiers
- Preferred name
- (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid
- IUPAC
- (E)-2-(1,2-oxazol-3-yl)but-2-enoic acid
- English name
- 3-Isoxazoleaceticacid,-alpha--ethylidene-,(E)-(9CI)
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
SCHEMBL97098473-Isoxazoleacetic acid, α-ethylidene-, (E)- (9CI)3-Isoxazoleaceticacid,-alpha--ethylidene-,(E)-(9CI)
Database identifiers
- CAS
146098-66-0- PubChem CID
- 45099058
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 188
Physicochemical properties
- Boiling point
- 308.8 · 308.8±11.0 °C(Predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Predicted)
- pka
- 3.47 · 3.47±0.19(Predicted)
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