5-(4-bromophenyl)-2-(chloromethyl)-1,3-oxazole

• ChemBase ID: 283042
• Molecular Formular: C10H7BrClNO
• Molecular Mass: 272.52568
• Monoisotopic Mass: 270.93995353
• SMILES: c1(oc(nc1)CCl)c1ccc(cc1)Br
• Canonical SMILES: ClCc1ncc(o1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrClNO/c11-8-3-1-7(2-4-8)9-6-13-10(5-12)14-9/h1-4,6H,5H2
• InChIKey: MGWGXALPWHONEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-2-(chloromethyl)-1,3-oxazole
• IUPAC Traditional name: 5-(4-bromophenyl)-2-(chloromethyl)-1,3-oxazole
• Synonyms: 5-(4-bromophenyl)-2-(chloromethyl)-1,3-oxazole

Database IDs

• MDL Number: MFCD09835611
• PubChem SID: 180668573
• PubChem CID: 21108862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9115233
• LogD (pH = 7.4): 2.9115248
• Log P: 2.9115248
• Molar Refractivity: 58.5978 cm^3
• Polarizability: 23.714272 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%