4-(chloromethyl)-5-(4-chlorophenyl)-1,2-oxazole

• ChemBase ID: 241217
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c1(c(cno1)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1cnoc1c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2NO/c11-5-8-6-13-14-10(8)7-1-3-9(12)4-2-7/h1-4,6H,5H2
• InChIKey: ZXUYYBNMKWMNHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21190196
• PubChem SID: 164297127
• PubChem CID: 65240314

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0963032
• LogD (pH = 7.4): 3.0963044
• Log P: 3.0963044
• Molar Refractivity: 57.1854 cm^3
• Polarizability: 22.796078 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 3.225

Product Information

• Purity: 95%