2-methyl-1,3-thiazole-4-carbonyl chloride hydrochloride

• ChemBase ID: 101081
• Molecular Formular: C5H5Cl2NOS
• Molecular Mass: 198.0703
• Monoisotopic Mass: 196.94689015
• SMILES: c1(nc(sc1)C)C(=O)Cl.Cl
• Canonical SMILES: Cc1nc(cs1)C(=O)Cl.Cl
• InChI: InChI=1S/C5H4ClNOS.ClH/c1-3-7-4(2-9-3)5(6)8;/h2H,1H3;1H
• InChIKey: RIZHAUCHMTZZHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-thiazole-4-carbonyl chloride hydrochloride
• IUPAC Traditional name: 2-methyl-1,3-thiazole-4-carbonyl chloride hydrochloride
• Synonyms: 2-methyl-1,3-thiazole-4-carbonyl chloride hydrochloride

Database IDs

• CAS Number: 917483-72-8
• MDL Number: MFCD09064939
• PubChem SID: 162087020
• PubChem CID: 24229454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3318496
• LogD (pH = 7.4): 1.331866
• Log P: 1.3318663
• Molar Refractivity: 36.4498 cm^3
• Polarizability: 13.7861 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%