5-(chloromethyl)-2,4-dimethyl-1,3-thiazole

• ChemBase ID: 280198
• Molecular Formular: C6H8ClNS
• Molecular Mass: 161.65242
• Monoisotopic Mass: 161.00659794
• SMILES: n1c(c(sc1C)CCl)C
• Canonical SMILES: ClCc1sc(nc1C)C
• InChI: InChI=1S/C6H8ClNS/c1-4-6(3-7)9-5(2)8-4/h3H2,1-2H3
• InChIKey: MUJKKGTZMLWMIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 98134-35-1
• MDL Number: MFCD12024495
• PubChem SID: 180665729
• PubChem CID: 15023058

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6045452
• LogD (pH = 7.4): 1.6061347
• Log P: 1.606155
• Molar Refractivity: 39.9496 cm^3
• Polarizability: 15.334878 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 1.996

Product Information

• Purity: 95%