5-(trifluoromethyl)thiophene-2-carboxylic acid

• ChemBase ID: 306458
• Molecular Formular: C6H3F3O2S
• Molecular Mass: 196.1470296
• Monoisotopic Mass: 195.980585
• SMILES: s1c(C(F)(F)F)ccc1C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)C(F)(F)F
• InChI: InChI=1S/C6H3F3O2S/c7-6(8,9)4-2-1-3(12-4)5(10)11/h1-2H,(H,10,11)
• InChIKey: MTPNYGZXGMOELX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128009-32-5
• MDL Number: MFCD04421350

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39394978
• LogD (pH = 7.4): -0.86690634
• Log P: 2.553998
• Molar Refractivity: 35.9619 cm^3
• Polarizability: 13.014988 Å^3
• Polar Surface Area: 37.3 Å^2
• Acid pKa: 3.3240077
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%