3,4,6-trichloro-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 228838
• Molecular Formular: C9H3Cl3O2S
• Molecular Mass: 281.54292
• Monoisotopic Mass: 279.89193338
• SMILES: c1(c(c2c(s1)cc(cc2Cl)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc(Cl)c2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C9H3Cl3O2S/c10-3-1-4(11)6-5(2-3)15-8(7(6)12)9(13)14/h1-2H,(H,13,14)
• InChIKey: WUTBSOJTMUNLCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-trichloro-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3,4,6-trichloro-1-benzothiophene-2-carboxylic acid
• Synonyms: 3,4,6-trichloro-1-benzothiophene-2-carboxylic acid; 3,4,6-Trichloro-benzo[b]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 34576-90-4
• MDL Number: MFCD03147378
• PubChem SID: 164284748
• PubChem CID: 3802588

CALCULATED PROPERTIES

• Acid pKa: 3.215954
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.189134
• LogD (pH = 7.4): 1.008833
• Log P: 4.451427
• Molar Refractivity: 60.8528 cm^3
• Polarizability: 24.6659 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 4.644

Product Information

• Purity: 95%