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

• ChemBase ID: 271571
• Molecular Formular: C12H6ClF3OS
• Molecular Mass: 290.6886496
• Monoisotopic Mass: 289.97799815
• SMILES: c1(c2c(C(F)(F)F)cc(cc2)Cl)sc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1ccc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C12H6ClF3OS/c13-7-1-3-9(10(5-7)12(14,15)16)11-4-2-8(6-17)18-11/h1-6H
• InChIKey: WCXJCCMSVLLWRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11544055
• PubChem SID: 164327481
• PubChem CID: 43331606

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.724454
• LogD (pH = 7.4): 4.724454
• Log P: 4.724454
• Molar Refractivity: 65.2307 cm^3
• Polarizability: 24.848244 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): 5.03

Product Information

• Purity: 95%