3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid

• ChemBase ID: 63822
• Molecular Formular: C6H3F3O3S
• Molecular Mass: 212.1464296
• Monoisotopic Mass: 211.97549962
• SMILES: c1(sc(cc1O)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1sc(cc1O)C(F)(F)F
• InChI: InChI=1S/C6H3F3O3S/c7-6(8,9)3-1-2(10)4(13-3)5(11)12/h1,10H,(H,11,12)
• InChIKey: VPXDRKKLIQLLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid
• Synonyms: 3-Hydroxy-5-trifluoromethylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 217959-85-8
• MDL Number: MFCD05864365
• PubChem SID: 162029561
• PubChem CID: 2759348

CALCULATED PROPERTIES

• Acid pKa: 3.091674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5212949
• LogD (pH = 7.4): -0.62220883
• Log P: 2.9004326
• Molar Refractivity: 37.9428 cm^3
• Polarizability: 13.759404 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%