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

• ChemBase ID: 253414
• Molecular Formular: C12H7F3OS
• Molecular Mass: 256.2435896
• Monoisotopic Mass: 256.0169705
• SMILES: c1(sc(cc1)C=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H7F3OS/c13-12(14,15)9-3-1-8(2-4-9)11-6-5-10(7-16)17-11/h1-7H
• InChIKey: HUULOHHLGLJHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 343604-31-9
• MDL Number: MFCD06410193
• PubChem SID: 164309324
• PubChem CID: 4674819

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1204095
• LogD (pH = 7.4): 4.1204095
• Log P: 4.1204095
• Molar Refractivity: 60.4259 cm^3
• Polarizability: 22.879715 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 4.314

Product Information

• Purity: 95%; 98%