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

• ChemBase ID: 264177
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c1(nc(co1)CCl)c1c(Cl)cccc1
• Canonical SMILES: ClCc1coc(n1)c1ccccc1Cl
• InChI: InChI=1S/C10H7Cl2NO/c11-5-7-6-14-10(13-7)8-3-1-2-4-9(8)12/h1-4,6H,5H2
• InChIKey: BLLYYQSEGWXQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11200991
• PubChem SID: 164320087
• PubChem CID: 22273926

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2126656
• LogD (pH = 7.4): 3.212666
• Log P: 3.212666
• Molar Refractivity: 66.0185 cm^3
• Polarizability: 22.154575 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.961

Product Information

• Purity: 95%