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

• ChemBase ID: 283413
• Molecular Formular: C5H6ClNS
• Molecular Mass: 147.62584
• Monoisotopic Mass: 146.99094788
• SMILES: n1c(scc1C)CCl
• Canonical SMILES: Cc1csc(n1)CCl
• InChI: InChI=1S/C5H6ClNS/c1-4-3-8-5(2-6)7-4/h3H,2H2,1H3
• InChIKey: IWIQIVZFDMPNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50398-72-6
• MDL Number: MFCD08060046
• PubChem SID: 180668944
• PubChem CID: 11275091

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4236709
• LogD (pH = 7.4): 1.4238155
• Log P: 1.4238173
• Molar Refractivity: 35.0518 cm^3
• Polarizability: 13.59011 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.547

Product Information

• Purity: 95%; 98%