4-fluoro-2-(1,2-oxazol-5-yl)phenol

• ChemBase ID: 149976
• Molecular Formular: C9H6FNO2
• Molecular Mass: 179.1478432
• Monoisotopic Mass: 179.03825666
• SMILES: c1cc(c(cc1F)c1ccno1)O
• Canonical SMILES: Fc1ccc(c(c1)c1ccno1)O
• InChI: InChI=1S/C9H6FNO2/c10-6-1-2-8(12)7(5-6)9-3-4-11-13-9/h1-5,12H
• InChIKey: GMKVPJVBXXTBJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-2-(1,2-oxazol-5-yl)phenol
• IUPAC Traditional name: 4-fluoro-2-(1,2-oxazol-5-yl)phenol
• Synonyms: 4-Fluoro-2-(5-isoxazolyl)phenol; 4-氟-2-(5-异噁唑基)苯酚

Database IDs

• CAS Number: 288401-62-7
• MDL Number: MFCD03070563
• PubChem SID: 162244138; 24878703
• PubChem CID: 5706467

CALCULATED PROPERTIES

• Acid pKa: 8.029857
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7428819
• LogD (pH = 7.4): 1.6533759
• Log P: 1.7441543
• Molar Refractivity: 44.711 cm^3
• Polarizability: 17.550417 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-192 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C9H6FNO2

DETAILS

Sigma Aldrich - 543683

Packaging
1, 5 g in glass bottle