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

• ChemBase ID: 40874
• Molecular Formular: C11H9Cl2NS
• Molecular Mass: 258.16686
• Monoisotopic Mass: 256.98327565
• SMILES: n1c(sc(c1C)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCc1sc(nc1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H9Cl2NS/c1-7-10(6-12)15-11(14-7)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
• InChIKey: GZXHFIJLAGIXIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 317319-28-1
• MDL Number: MFCD03791197
• PubChem SID: 162045637
• PubChem CID: 2763694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1117277
• LogD (pH = 7.4): 4.111903
• Log P: 4.111905
• Molar Refractivity: 75.4153 cm^3
• Polarizability: 25.67806 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 112 °C; 109-112°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%