1,3-thiazole-4-carbonyl chloride

• ChemBase ID: 90976
• Molecular Formular: C4H2ClNOS
• Molecular Mass: 147.58278
• Monoisotopic Mass: 146.95456237
• SMILES: n1cscc1C(=O)Cl
• Canonical SMILES: ClC(=O)c1cscn1
• InChI: InChI=1S/C4H2ClNOS/c5-4(7)3-1-8-2-6-3/h1-2H
• InChIKey: FTECMELMYALUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-4-carbonyl chloride
• IUPAC Traditional name: 1,3-thiazole-4-carbonyl chloride
• Synonyms: 1,3-Thiazole-4-carbonyl chloride 95%

Database IDs

• CAS Number: 3745-79-7
• MDL Number: MFCD08056320
• PubChem SID: 162077680
• PubChem CID: 15572100

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2087991
• LogD (pH = 7.4): 1.2088014
• Log P: 1.2088015
• Molar Refractivity: 32.0091 cm^3
• Polarizability: 12.055612 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive