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

• ChemBase ID: 55560
• Molecular Formular: C4H5Cl2NS
• Molecular Mass: 170.0602
• Monoisotopic Mass: 168.95197553
• SMILES: n1c(scc1)CCl.Cl
• Canonical SMILES: ClCc1nccs1.Cl
• InChI: InChI=1S/C4H4ClNS.ClH/c5-3-4-6-1-2-7-4;/h1-2H,3H2;1H
• InChIKey: ICKMSJLWRQTIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3364-78-1; 71670-79-6
• MDL Number: MFCD09907885
• PubChem SID: 162060323
• PubChem CID: 23043559

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2922535
• LogD (pH = 7.4): 1.2924447
• Log P: 1.2924471
• Molar Refractivity: 30.4603 cm^3
• Polarizability: 11.850019 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

Product Information

• Purity: 95+%