4-methyl-5-(trifluoromethyl)thiophene-2-carbaldehyde

• ChemBase ID: 801568
• Molecular Formular: C7H5F3OS
• Molecular Mass: 194.1742096
• Monoisotopic Mass: 194.00132044
• SMILES: s1c(cc(c1C(F)(F)F)C)C=O
• Canonical SMILES: O=Cc1cc(c(s1)C(F)(F)F)C
• InChI: InChI=1S/C7H5F3OS/c1-4-2-5(3-11)12-6(4)7(8,9)10/h2-3H,1H3
• InChIKey: ZABBOPWXXMFYSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-methyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• Synonyms: 4-METHYL-5-(TRIFLUOROMETHYL)THIOPHENE-2-CARBALDEHYDE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1223388
• LogD (pH = 7.4): 3.1223388
• Log P: 3.1223388
• Molar Refractivity: 40.3309 cm^3
• Polarizability: 14.095687 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%