2-(chloromethyl)-5-(4-chlorophenyl)-1,3-oxazole

• ChemBase ID: 242096
• Molecular Formular: C10H7Cl2NO
• Molecular Mass: 228.07468
• Monoisotopic Mass: 226.99046921
• SMILES: c1(oc(nc1)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1ncc(o1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H7Cl2NO/c11-5-10-13-6-9(14-10)7-1-3-8(12)4-2-7/h1-4,6H,5H2
• InChIKey: CJIWAFOZOWCQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(4-chlorophenyl)-1,3-oxazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(4-chlorophenyl)-1,3-oxazole
• Synonyms: 2-(chloromethyl)-5-(4-chlorophenyl)-1,3-oxazole

Database IDs

• CAS Number: 64640-12-6
• MDL Number: MFCD04115416
• PubChem SID: 164298006
• PubChem CID: 736966

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7468154
• LogD (pH = 7.4): 2.7468169
• Log P: 2.7468169
• Molar Refractivity: 55.7798 cm^3
• Polarizability: 22.794394 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): 3.211

Product Information

• Purity: 95%