5-(4-fluorophenyl)-1,2-oxazol-3-amine

• ChemBase ID: 140349
• Molecular Formular: C9H7FN2O
• Molecular Mass: 178.1630832
• Monoisotopic Mass: 178.05424107
• SMILES: c1cc(ccc1c1cc(no1)N)F
• Canonical SMILES: Fc1ccc(cc1)c1onc(c1)N
• InChI: InChI=1S/C9H7FN2O/c10-7-3-1-6(2-4-7)8-5-9(11)12-13-8/h1-5H,(H2,11,12)
• InChIKey: WPJQKMNQXKXFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-(4-fluorophenyl)-1,2-oxazol-3-amine
• Synonyms: 5-(4-Fluorophenyl) isoxazol-3-amine; 3-Amino-5-(4-fluorophenyl)isoxazole; 5-(4-氟苯基)异噁唑-3-胺; 3-氨基-5-(4-氟苯基)异噁唑

Database IDs

• CAS Number: 925005-35-2
• MDL Number: MFCD08447045
• PubChem SID: 162234593; 24884844
• PubChem CID: 13200424

CALCULATED PROPERTIES

• Acid pKa: 17.4849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8130796
• LogD (pH = 7.4): 1.8132491
• Log P: 1.8132513
• Molar Refractivity: 47.744 cm^3
• Polarizability: 18.051233 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H7FN2O

DETAILS

Sigma Aldrich - 676268

Packaging
1 g in glass bottle