1,3-thiazole-2-carbonyl chloride

• ChemBase ID: 74056
• Molecular Formular: C4H2ClNOS
• Molecular Mass: 147.58278
• Monoisotopic Mass: 146.95456237
• SMILES: s1c(ncc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1nccs1
• InChI: InChI=1S/C4H2ClNOS/c5-3(7)4-6-1-2-8-4/h1-2H
• InChIKey: HKZCFGQSWLWNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-thiazole-2-carbonyl chloride
• IUPAC Traditional name: 1,3-thiazole-2-carbonyl chloride
• Synonyms: 2-(Chlorocarbonyl)-1,3-thiazole; 1,3-Thiazole-2-carbonyl chloride

Database IDs

• CAS Number: 30216-57-0
• MDL Number: MFCD06658970
• PubChem SID: 162038975
• PubChem CID: 2795211

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2004949
• LogD (pH = 7.4): 1.2004961
• Log P: 1.2004961
• Molar Refractivity: 31.8583 cm^3
• Polarizability: 12.063167 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58°C

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon/Keep Cold

Product Information

• Purity: 90%