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

• ChemBase ID: 264125
• Molecular Formular: C10H7BrClNO
• Molecular Mass: 272.52568
• Monoisotopic Mass: 270.93995353
• SMILES: n1c(occ1CCl)c1ccc(cc1)Br
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C10H7BrClNO/c11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10/h1-4,6H,5H2
• InChIKey: KZSDQYSWKWLFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11200985
• PubChem SID: 164320035
• PubChem CID: 15555114

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3773732
• LogD (pH = 7.4): 3.377374
• Log P: 3.3773742
• Molar Refractivity: 68.8365 cm^3
• Polarizability: 23.090492 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 3.361

Product Information

• Purity: 95%