2-(1,2-oxazole-4-carbonyl)phenol

• ChemBase ID: 234361
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(C(=O)c2c(O)cccc2)conc1
• Canonical SMILES: Oc1ccccc1C(=O)c1conc1
• InChI: InChI=1S/C10H7NO3/c12-9-4-2-1-3-8(9)10(13)7-5-11-14-6-7/h1-6,12H
• InChIKey: MIBFNKDFHJNSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2-oxazole-4-carbonyl)phenol
• IUPAC Traditional name: 2-(1,2-oxazole-4-carbonyl)phenol
• Synonyms: (2-hydroxyphenyl)(isoxazol-4-yl)methanone

Database IDs

• CAS Number: 53658-17-6
• MDL Number: MFCD06382828
• PubChem SID: 164290271
• PubChem CID: 2474206

CALCULATED PROPERTIES

• Acid pKa: 8.095038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.142485
• LogD (pH = 7.4): 2.064377
• Log P: 2.143579
• Molar Refractivity: 50.0564 cm^3
• Polarizability: 18.602568 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%