4-methyl-1,3-thiazole-5-carbonyl chloride

• ChemBase ID: 52787
• Molecular Formular: C5H4ClNOS
• Molecular Mass: 161.60936
• Monoisotopic Mass: 160.97021243
• SMILES: C(=O)(c1scnc1C)Cl
• Canonical SMILES: Cc1ncsc1C(=O)Cl
• InChI: InChI=1S/C5H4ClNOS/c1-3-4(5(6)8)9-2-7-3/h2H,1H3
• InChIKey: APAGQLRKTYECIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-thiazole-5-carbonyl chloride
• IUPAC Traditional name: 4-methyl-1,3-thiazole-5-carbonyl chloride
• Synonyms: 4-Methyl-1,3-thiazole-5-carbonyl chloride

Database IDs

• CAS Number: 54237-09-1
• MDL Number: MFCD11169657
• PubChem SID: 162057550
• PubChem CID: 12470210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0867547
• LogD (pH = 7.4): 1.0867606
• Log P: 1.0867608
• Molar Refractivity: 36.7567 cm^3
• Polarizability: 13.785889 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.409

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%