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

• ChemBase ID: 242340
• Molecular Formular: C10H9Cl2NO
• Molecular Mass: 230.09056
• Monoisotopic Mass: 229.00611927
• SMILES: N1=C(CC(O1)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCC1ON=C(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H9Cl2NO/c11-6-9-5-10(13-14-9)7-1-3-8(12)4-2-7/h1-4,9H,5-6H2
• InChIKey: GHCJAMIKIJZDLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19665147
• PubChem SID: 164298250
• PubChem CID: 64159867

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.183528
• LogD (pH = 7.4): 3.184959
• Log P: 3.1849773
• Molar Refractivity: 56.7234 cm^3
• Polarizability: 22.103615 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.328

Product Information

• Purity: 95%