2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl chloride

• ChemBase ID: 100733
• Molecular Formular: C11H5ClF3NOS
• Molecular Mass: 291.6767096
• Monoisotopic Mass: 290.97324713
• SMILES: n1c(c2ccc(cc2)C(F)(F)F)scc1C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H5ClF3NOS/c12-9(17)8-5-18-10(16-8)6-1-3-7(4-2-6)11(13,14)15/h1-5H
• InChIKey: UTJDFPDNFUKZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl chloride
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl chloride
• Synonyms: 4-(Chlorocarbonyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole; 2-[4-(Trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl chloride 97%

Database IDs

• CAS Number: 857284-28-7
• MDL Number: MFCD07772879
• PubChem SID: 162086582
• PubChem CID: 7169969

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1114182
• LogD (pH = 7.4): 4.11142
• Log P: 4.11142
• Molar Refractivity: 73.0844 cm^3
• Polarizability: 23.446709 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97.5°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon