5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 41467
• Molecular Formular: C10H5F3O2S
• Molecular Mass: 246.2057096
• Monoisotopic Mass: 245.99623506
• SMILES: c1(ccc2c(c1)cc(s2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc2c(s1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H5F3O2S/c11-10(12,13)6-1-2-7-5(3-6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
• InChIKey: ROIKYRUNAMGSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)-benzo[b]thiophene-2-carboxylic acid; 5-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid; 5-(trifluoromethyl)benzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 244126-64-5
• MDL Number: MFCD03012933
• PubChem SID: 162046230
• PubChem CID: 2783043

CALCULATED PROPERTIES

• Acid pKa: 3.3227105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3558596
• LogD (pH = 7.4): 0.095950544
• Log P: 3.5171413
• Molar Refractivity: 52.4121 cm^3
• Polarizability: 20.061758 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194 °C; 192-194°C
• Hydrophobicity(logP): 3.938

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%