[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methanol

• ChemBase ID: 142329
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: c1cc(ccc1c1cc(no1)CO)F
• Canonical SMILES: OCc1noc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H8FNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2
• InChIKey: PALZYEIQXXRYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-fluorophenyl)-1,2-oxazol-3-yl]methanol
• IUPAC Traditional name: [5-(4-fluorophenyl)-1,2-oxazol-3-yl]methanol
• Synonyms: 5-(4-Fluorophenyl)isoxazole-3-methanol; 5-(4-氟苯基)异噁唑-3-甲醇

Database IDs

• CAS Number: 640291-97-0
• MDL Number: MFCD06798098
• PubChem SID: 24883347; 162236559
• PubChem CID: 16217812

CALCULATED PROPERTIES

• Acid pKa: 13.723402
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3618414
• LogD (pH = 7.4): 1.3618416
• Log P: 1.3618418
• Molar Refractivity: 49.0238 cm^3
• Polarizability: 19.38714 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-84 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8FNO2

DETAILS

Sigma Aldrich - 644641

Packaging
1 g in glass bottle