4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole

• ChemBase ID: 256882
• Molecular Formular: C11H9Cl2NS
• Molecular Mass: 258.16686
• Monoisotopic Mass: 256.98327565
• SMILES: n1c(scc1CCl)Cc1ccc(Cl)cc1
• Canonical SMILES: ClCc1csc(n1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C11H9Cl2NS/c12-6-10-7-15-11(14-10)5-8-1-3-9(13)4-2-8/h1-4,7H,5-6H2
• InChIKey: JKOSBKMDYGIXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-2-[(4-chlorophenyl)methyl]-1,3-thiazole
• Synonyms: 2-(4-chlorobenzyl)-4-(chloromethyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD09050363
• PubChem SID: 164312792
• PubChem CID: 16777896

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8618052
• LogD (pH = 7.4): 3.862197
• Log P: 3.8622017
• Molar Refractivity: 64.5785 cm^3
• Polarizability: 25.016235 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 3.828

Product Information

• Purity: 95%