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

• ChemBase ID: 257048
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: n1c(cc(o1)CBr)c1ccc(cc1)C
• Canonical SMILES: BrCc1onc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C11H10BrNO/c1-8-2-4-9(5-3-8)11-6-10(7-12)14-13-11/h2-6H,7H2,1H3
• InChIKey: FPRJQQSZPBCSGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 129135-66-6
• MDL Number: MFCD06738485
• PubChem SID: 164312958
• PubChem CID: 10490992

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5770264
• LogD (pH = 7.4): 3.5770268
• Log P: 3.5770268
• Molar Refractivity: 60.0333 cm^3
• Polarizability: 23.475538 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.5

Product Information

• Purity: 95%