4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl chloride

• ChemBase ID: 100784
• Molecular Formular: C12H6ClF3OS
• Molecular Mass: 290.6886496
• Monoisotopic Mass: 289.97799815
• SMILES: s1c(cc(c1C(F)(F)F)c1ccccc1)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3OS/c13-11(17)9-6-8(7-4-2-1-3-5-7)10(18-9)12(14,15)16/h1-6H
• InChIKey: MSBBSNNRGFMNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl chloride
• IUPAC Traditional name: 4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl chloride
• Synonyms: 2-(Chlorocarbonyl)-4-phenyl-5-(trifluoromethyl)thiophene; 4-Phenyl-5-(trifluoromethyl)thiophene-2-carbonyl chloride 97%

Database IDs

• CAS Number: 208108-75-2
• MDL Number: MFCD06409222
• PubChem SID: 162086683
• PubChem CID: 7171199

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.734553
• LogD (pH = 7.4): 4.734553
• Log P: 4.734553
• Molar Refractivity: 64.9566 cm^3
• Polarizability: 24.844091 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161°C/0.5mm

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive