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

• ChemBase ID: 55561
• Molecular Formular: C5H7Cl2NS
• Molecular Mass: 184.08678
• Monoisotopic Mass: 182.96762559
• SMILES: n1c(scc1C)CCl.Cl
• Canonical SMILES: Cc1csc(n1)CCl.Cl
• InChI: InChI=1S/C5H6ClNS.ClH/c1-4-3-8-5(2-6)7-4;/h3H,2H2,1H3;1H
• InChIKey: SJUGYEQQOJASCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50398-72-6
• MDL Number: MFCD10007496
• PubChem SID: 162060324
• PubChem CID: 24278879

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false