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

• ChemBase ID: 43945
• Molecular Formular: C10H5F3O2S
• Molecular Mass: 246.2057096
• Monoisotopic Mass: 245.99623506
• SMILES: c1(cccc2c1cc(s2)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc2c(c1)c(ccc2)C(F)(F)F
• InChI: InChI=1S/C10H5F3O2S/c11-10(12,13)6-2-1-3-7-5(6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
• InChIKey: BVVNCWBGCFGVAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 4-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid; 4-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid

Database IDs

• CAS Number: 826995-55-5
• MDL Number: MFCD09027109
• PubChem SID: 162048708
• PubChem CID: 21841163

CALCULATED PROPERTIES

• Acid pKa: 3.3212328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3544546
• LogD (pH = 7.4): 0.09562492
• Log P: 3.5171413
• Molar Refractivity: 52.4121 cm^3
• Polarizability: 20.064854 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

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

Product Information

• Purity: >95%