2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl chloride

• ChemBase ID: 80576
• Molecular Formular: C8H4ClNOS2
• Molecular Mass: 229.70646
• Monoisotopic Mass: 228.94228343
• SMILES: n1c(c2cccs2)scc1C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C8H4ClNOS2/c9-7(11)5-4-13-8(10-5)6-2-1-3-12-6/h1-4H
• InChIKey: XSEVQABMEAUTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl chloride
• IUPAC Traditional name: 2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl chloride
• Synonyms: 2-(2-Thienyl)-1,3-thiazole-4-carbonyl chloride

Database IDs

• CAS Number: 306934-98-5
• MDL Number: MFCD02681999
• PubChem SID: 162067696
• PubChem CID: 2776318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0107193
• LogD (pH = 7.4): 3.0107198
• Log P: 3.0107198
• Molar Refractivity: 64.0006 cm^3
• Polarizability: 20.919943 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-93°C

Safety Information

• Storage Warning: Corrosive