4-(trifluoromethyl)thiophene-2-carboxylic acid

• ChemBase ID: 814259
• Molecular Formular: C6H3F3O2S
• Molecular Mass: 196.1470296
• Monoisotopic Mass: 195.980585
• SMILES: s1c(cc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1)C(F)(F)F
• InChI: InChI=1S/C6H3F3O2S/c7-6(8,9)3-1-4(5(10)11)12-2-3/h1-2H,(H,10,11)
• InChIKey: ZXPTVJAKAVUHIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-55-5

CALCULATED PROPERTIES

• Acid pKa: 3.323155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.26069942
• LogD (pH = 7.4): -0.9995342
• Log P: 2.4215586
• Molar Refractivity: 36.1778 cm^3
• Polarizability: 13.006427 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%