Basic information
- CAS
51234-37-8- Standard SMILES
CC(=O)c1ccc(-c2nc3cc(C(C)C(=O)O)ccc3o2)cc1- InChIKey
RINYHQOSGRLIMH-UHFFFAOYSA-N- Molecular formula
- C18H15NO4
- Average molar mass
- 309.3 g/mol
- Monoisotopic mass
- 309.10010796
Names & identifiers
- Preferred name
- 5-Benzoxazoleacetic acid, 2-(4-acetylphenyl)-alpha-methyl-
- IUPAC
- 2-[2-(4-acetylphenyl)-1,3-benzoxazol-5-yl]propanoic acid
- English name
- 2-(4-Acetylphenyl)-α-methyl-5-benzoxazoleacetic acid
- Molecular formula
- C18H15NO4
- Molecular weight
- 309.32
Names & synonyms
BRN 05601132-(4-Acetylphenyl)-alpha-methyl-5-benzoxazoleacetic acid51234-37-85-BENZOXAZOLEACETIC ACID, 2-(4-ACETYLPHENYL)-alpha-METHYL-RefChem:3012632-[2-(4-acetylphenyl)-1,3-benzoxazol-5-yl]propanoic acidDTXSID809655072-(4-Acetylphenyl)-α-methyl-5-benzoxazoleacetic acid5-Benzoxazoleacetic acid, 2-(4-acetylphenyl)-α-methyl-
Database identifiers
- CAS
51234-37-8- PubChem CID
- 39944
- DTXSID
DTXSID80965507- Nikkaji
- J67.853H
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 80.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 458
Physicochemical properties
- Melting point
- 208 · 208-209 °C(Solv: acetone (67-64-1))
- Boiling point
- 490.2 · 490.2±30.0 °C(Predicted)
- Density
- 1.283 · 1.283±0.06 g/cm3(Predicted)
- pka
- 4.35 · 4.35±0.30(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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