3-(1,3-oxazol-5-yl)benzoic acid

• ChemBase ID: 77139
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: O=C(c1cc(ccc1)c1cnco1)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1cnco1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9/h1-6H,(H,12,13)
• InChIKey: GDGXRJDVOKNSCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-oxazol-5-yl)benzoic acid
• IUPAC Traditional name: 3-(1,3-oxazol-5-yl)benzoic acid
• Synonyms: 3-(1,3-oxazol-5-yl)benzoic acid; 3-(Oxazol-5-yl)benzoic acid; 3-(1,3-Oxazol-5-yl)benzoic acid 97%

Database IDs

• CAS Number: 252928-82-8
• MDL Number: MFCD06797481
• PubChem SID: 162042013
• PubChem CID: 7127813

CALCULATED PROPERTIES

• Acid pKa: 3.93814
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.42925236
• LogD (pH = 7.4): -2.0536563
• Log P: 1.1399466
• Molar Refractivity: 49.0373 cm^3
• Polarizability: 19.587826 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259-261°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 97%