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

• ChemBase ID: 14541
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c2ccccc2)cc(no1)C(=O)O
• Canonical SMILES: OC(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-6-9(14-11-8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: XJYOBHXWBRKOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2-oxazole-3-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1,2-oxazole-3-carboxylic acid
• Synonyms: 5-phenylisoxazole-3-carboxylic acid; 5-Phenyl-isoxazole-3-carboxylic acid; 5-Phenylisoxazole-3-carboxylic acid; 5-苯基-3-异噁唑羧酸

Database IDs

• CAS Number: 14441-90-8
• MDL Number: MFCD00464221
• PubChem SID: 160977848; 24883373
• PubChem CID: 151916

CALCULATED PROPERTIES

• Acid pKa: 3.9059622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34850144
• LogD (pH = 7.4): -1.26205
• Log P: 1.9484509
• Molar Refractivity: 49.3979 cm^3
• Polarizability: 19.607004 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C; 160-164 °C(lit.)
• Partition Coefficient: 2.012
• Hydrophobicity(logP): 2.445

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36/37/38-42/43
• Safety Statements: 26-36-45
• TSCA Listed: false
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H319-H334-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 645087

Packaging
1, 5 g in glass bottle