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

• ChemBase ID: 43946
• Molecular Formular: C10H5F3O2S
• Molecular Mass: 246.2057096
• Monoisotopic Mass: 245.99623506
• SMILES: c1cc(cc2c1cc(s2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cc2c(s1)cc(cc2)C(F)(F)F
• InChI: InChI=1S/C10H5F3O2S/c11-10(12,13)6-2-1-5-3-8(9(14)15)16-7(5)4-6/h1-4H,(H,14,15)
• InChIKey: HYHNPVVUDRTIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 6-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid; 2-Carboxy-6-(trifluoromethyl)benzo[b]thiophene; 6-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid; 6-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 142329-22-4
• MDL Number: MFCD07371544
• PubChem SID: 162048709
• PubChem CID: 17979523

CALCULATED PROPERTIES

• Acid pKa: 3.3227165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3558654
• LogD (pH = 7.4): 0.09595187
• Log P: 3.5171413
• Molar Refractivity: 52.4121 cm^3
• Polarizability: 20.06215 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 201 °C; 198-201°C

Safety Information

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

Product Information

• Purity: >95%