5-(bromomethyl)-3-(4-fluorophenyl)-1,2-oxazole

• ChemBase ID: 180466
• Molecular Formular: C10H7BrFNO
• Molecular Mass: 256.0710832
• Monoisotopic Mass: 254.96950407
• SMILES: o1nc(cc1CBr)c1ccc(cc1)F
• Canonical SMILES: BrCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C10H7BrFNO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-5H,6H2
• InChIKey: KTDCTRAYVOBOLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-3-(4-fluorophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(bromomethyl)-3-(4-fluorophenyl)-1,2-oxazole
• Synonyms: 5-(bromomethyl)-3-(4-fluorophenyl)isoxazole; 5-Bromomethyl-3-(4-fluorophenyl)isoxazole

Database IDs

• CAS Number: 5262-25-9
• MDL Number: MFCD06738490
• PubChem SID: 164236376
• PubChem CID: 20339720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.206307
• LogD (pH = 7.4): 3.2063074
• Log P: 3.2063074
• Molar Refractivity: 55.2085 cm^3
• Polarizability: 21.51065 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%; 98%