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

• ChemBase ID: 256210
• Molecular Formular: C10H4ClF3O2S
• Molecular Mass: 280.6507696
• Monoisotopic Mass: 279.95726271
• SMILES: c1(sc2c(c1Cl)ccc(C(F)(F)F)c2)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C10H4ClF3O2S/c11-7-5-2-1-4(10(12,13)14)3-6(5)17-8(7)9(15)16/h1-3H,(H,15,16)
• InChIKey: PNTKTPICUDNHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444955
• PubChem SID: 164312120
• PubChem CID: 16228387

CALCULATED PROPERTIES

• Acid pKa: 3.2129524
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8560688
• LogD (pH = 7.4): 0.6780496
• Log P: 4.1211863
• Molar Refractivity: 57.2169 cm^3
• Polarizability: 22.089293 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 4.117

Product Information

• Purity: 95%