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

• ChemBase ID: 264391
• Molecular Formular: C10H7BrClNO
• Molecular Mass: 272.52568
• Monoisotopic Mass: 270.93995353
• SMILES: c1(nc(co1)CCl)c1c(Br)cccc1
• Canonical SMILES: ClCc1coc(n1)c1ccccc1Br
• InChI: InChI=1S/C10H7BrClNO/c11-9-4-2-1-3-8(9)10-13-7(5-12)6-14-10/h1-4,6H,5H2
• InChIKey: WADXIJUZBAOTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11200992
• PubChem SID: 164320301
• PubChem CID: 17906049

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3773735
• LogD (pH = 7.4): 3.377374
• Log P: 3.3773742
• Molar Refractivity: 68.8365 cm^3
• Polarizability: 23.09572 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%