5-(3,5-difluorophenyl)-1,2-oxazole

• ChemBase ID: 99802
• Molecular Formular: C9H5F2NO
• Molecular Mass: 181.1389064
• Monoisotopic Mass: 181.03392023
• SMILES: n1ccc(o1)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1ccno1
• InChI: InChI=1S/C9H5F2NO/c10-7-3-6(4-8(11)5-7)9-1-2-12-13-9/h1-5H
• InChIKey: CWLVCYQXHDKTOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-difluorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(3,5-difluorophenyl)-1,2-oxazole
• Synonyms: 5-(3,5-Difluorophenyl)isoxazole; 5-(3,5-Difluorophenyl)isoxazole; 5-(3,5-二氟苯基)异唑

Database IDs

• CAS Number: 874800-58-5
• MDL Number: MFCD05664750
• PubChem SID: 162086050
• PubChem CID: 40427472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1904197
• LogD (pH = 7.4): 2.1904216
• Log P: 2.1904216
• Molar Refractivity: 42.9465 cm^3
• Polarizability: 16.642263 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79°C

Safety Information

• Storage Warning: Irritant/Flammable
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 98%