2-chloro-5-(trifluoromethyl)thiophene-3-carbaldehyde

• ChemBase ID: 801576
• Molecular Formular: C6H2ClF3OS
• Molecular Mass: 214.5926896
• Monoisotopic Mass: 213.94669802
• SMILES: s1c(c(cc1C(F)(F)F)C=O)Cl
• Canonical SMILES: O=Cc1cc(sc1Cl)C(F)(F)F
• InChI: InChI=1S/C6H2ClF3OS/c7-5-3(2-11)1-4(12-5)6(8,9)10/h1-2H
• InChIKey: FGXFAYVCDAFUTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)thiophene-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)thiophene-3-carbaldehyde
• Synonyms: 2-CHLORO-5-(TRIFLUOROMETHYL)THIOPHENE-3-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2465186
• LogD (pH = 7.4): 3.2465186
• Log P: 3.2465186
• Molar Refractivity: 39.4703 cm^3
• Polarizability: 14.480536 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%