4-(chloromethyl)-1,2-thiazole

• ChemBase ID: 800561
• Molecular Formular: C4H4ClNS
• Molecular Mass: 133.59926
• Monoisotopic Mass: 132.97529781
• SMILES: s1ncc(c1)CCl
• Canonical SMILES: ClCc1csnc1
• InChI: InChI=1S/C4H4ClNS/c5-1-4-2-6-7-3-4/h2-3H,1H2
• InChIKey: PLOSCALOUKVAQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-1,2-thiazole
• IUPAC Traditional name: 4-(chloromethyl)-1,2-thiazole
• Synonyms: 4-(CHLOROMETHYL)-1,2-THIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5300401
• LogD (pH = 7.4): 1.5301006
• Log P: 1.5301014
• Molar Refractivity: 31.8659 cm^3
• Polarizability: 11.859615 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%