3-phenyl-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 15216
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(cc(no1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: YGTFDJRCCBKLDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-phenyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-Phenyl-5-isoxazolecarboxylic acid; 5-Carboxy-3-phenylisoxazole; 3-Phenylisoxazole-5-carboxylic acid 97%; 3-phenylisoxazole-5-carboxylic acid; 3-Phenylisoxazole-5-carboxylic acid; 3-苯基异恶唑-5-羧酸; 3-苯基异噁唑-5-羧酸

Database IDs

• CAS Number: 14442-12-7
• MDL Number: MFCD01936010
• PubChem SID: 160978523
• PubChem CID: 737474

CALCULATED PROPERTIES

• Acid pKa: 2.9245563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58238393
• LogD (pH = 7.4): -1.534442
• Log P: 1.9484509
• Molar Refractivity: 49.3979 cm^3
• Polarizability: 19.60245 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-179.5°C; 178-182 °C(lit.); 180-182°C; 200 °C
• Hydrophobicity(logP): 2.445

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Moisture Sensitive/Store under Argon; Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H7NO3

DETAILS

Sigma Aldrich - 718092

Packaging
1 g in glass bottle