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

• ChemBase ID: 93702
• Molecular Formular: C12H7F3OS
• Molecular Mass: 256.2435896
• Monoisotopic Mass: 256.0169705
• SMILES: s1c(cc(c1C(F)(F)F)c1ccccc1)C=O
• Canonical SMILES: O=Cc1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H7F3OS/c13-12(14,15)11-10(6-9(7-16)17-11)8-4-2-1-3-5-8/h1-7H
• InChIKey: IFLVRBDCKIORRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 4-phenyl-5-(trifluoromethyl)thiophene-2-carbaldehyde
• Synonyms: 4-Phenyl-5-(trifluoromethyl)thiophene-2-carboxaldehyde

Database IDs

• MDL Number: MFCD06808643
• PubChem SID: 162080387
• PubChem CID: 26985236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2561426
• LogD (pH = 7.4): 4.2561426
• Log P: 4.2561426
• Molar Refractivity: 60.4259 cm^3
• Polarizability: 22.88962 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%