4-phenyl-5-(trifluoromethyl)thiophene-2-carboxylic acid

• ChemBase ID: 93528
• Molecular Formular: C12H7F3O2S
• Molecular Mass: 272.2429896
• Monoisotopic Mass: 272.01188512
• SMILES: s1c(cc(c1C(F)(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H7F3O2S/c13-12(14,15)10-8(6-9(18-10)11(16)17)7-4-2-1-3-5-7/h1-6H,(H,16,17)
• InChIKey: GIUAGKGTDDIMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 208108-76-3
• MDL Number: MFCD00113429
• PubChem SID: 162080213
• PubChem CID: 2783372

CALCULATED PROPERTIES

• Acid pKa: 3.3139284
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0315943
• LogD (pH = 7.4): 0.7781099
• Log P: 4.2012234
• Molar Refractivity: 61.0981 cm^3
• Polarizability: 23.41858 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%