3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid

• ChemBase ID: 95957
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: n1c(c2ccc(cc2)F)c(c(o1)C)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1noc(c1C(=O)O)C
• InChI: InChI=1S/C11H8FNO3/c1-6-9(11(14)15)10(13-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
• InChIKey: PDEGBONVUJDOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• IUPAC Traditional name: 3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
• Synonyms: 3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid; 3-(4-fluorophenyl)-5-methyl-4-isoxazolecarboxylic acid; 3-(4-Fluorophenyl)-5-methylisoxazole-4-carboxylic acid; 3-(4-氟苯基)-5-甲基-4-异噁唑羧酸; 3-(4-氟苯基)-5-甲基异恶唑-4-羧酸

Database IDs

• CAS Number: 1736-21-6
• MDL Number: MFCD03407356
• PubChem SID: 162082606
• PubChem CID: 2780709

CALCULATED PROPERTIES

• Acid pKa: 3.9216552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7858358
• LogD (pH = 7.4): -0.83158123
• Log P: 2.370713
• Molar Refractivity: 54.8865 cm^3
• Polarizability: 21.07538 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-202 °C; 199-201°C
• Hydrophobicity(logP): 1.616

Safety Information

• Storage Warning: Moisture & Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C11H8FNO3

DETAILS

Sigma Aldrich - 699942

Packaging
1 g in glass bottle