5-phenyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 28626
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: c1(c(onc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnoc1c1ccccc1
• InChI: InChI=1S/C10H7NO3/c12-10(13)8-6-11-14-9(8)7-4-2-1-3-5-7/h1-6H,(H,12,13)
• InChIKey: VUVDFZMYJYNLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-phenyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 5-phenyl-4-isoxazolecarboxylic acid; 5-Phenylisoxazole-4-carboxylic acid; 5-Phenylisoxazole-4-carboxylic acid; 5-phenyl-1,2-oxazole-4-carboxylic acid; 5-苯基异噁唑-4-羧酸

Database IDs

• CAS Number: 76344-95-1
• MDL Number: MFCD05865189
• PubChem SID: 160991933; 24882572
• PubChem CID: 14787253

CALCULATED PROPERTIES

• Acid pKa: 4.1313744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1787398
• LogD (pH = 7.4): -1.5163714
• Log P: 1.5626006
• Molar Refractivity: 49.7699 cm^3
• Polarizability: 19.605394 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 151-155 °C(lit.)
• Hydrophobicity(logP): 1.645

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 633682

Packaging
1, 5 g in glass bottle