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

• ChemBase ID: 250805
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: n1c(occ1CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1coc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2NO/c11-5-9-6-14-10(13-9)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: BGGPUCCJQGIJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 22091-36-7
• MDL Number: MFCD07687118
• PubChem SID: 164306715
• PubChem CID: 7131527

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.212665
• LogD (pH = 7.4): 3.212666
• Log P: 3.212666
• Molar Refractivity: 66.0185 cm^3
• Polarizability: 22.139072 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.211

Product Information

• Purity: 95%; 98%