2-phenyl-1,3-thiazole-4-carbonyl chloride

• ChemBase ID: 80676
• Molecular Formular: C10H6ClNOS
• Molecular Mass: 223.67874
• Monoisotopic Mass: 222.9858625
• SMILES: n1c(c2ccccc2)scc1C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C10H6ClNOS/c11-9(13)8-6-14-10(12-8)7-4-2-1-3-5-7/h1-6H
• InChIKey: ZZFOIDMEHXGBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3-thiazole-4-carbonyl chloride
• IUPAC Traditional name: 2-phenyl-1,3-thiazole-4-carbonyl chloride
• Synonyms: 2-Phenyl-1,3-thiazole-4-carbonyl chloride

Database IDs

• CAS Number: 36094-04-9
• MDL Number: MFCD02681968
• PubChem SID: 162067796
• PubChem CID: 2776472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2335699
• LogD (pH = 7.4): 3.2335718
• Log P: 3.2335718
• Molar Refractivity: 67.1107 cm^3
• Polarizability: 22.162485 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-102°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive

Product Information

• Purity: 95%