3-chloro-4,6-dimethyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 254588
• Molecular Formular: C11H9ClO2S
• Molecular Mass: 240.70596
• Monoisotopic Mass: 240.00117821
• SMILES: c1(c(c2c(s1)cc(cc2C)C)Cl)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)sc(c2Cl)C(=O)O
• InChI: InChI=1S/C11H9ClO2S/c1-5-3-6(2)8-7(4-5)15-10(9(8)12)11(13)14/h3-4H,1-2H3,(H,13,14)
• InChIKey: SXJMNIUBQYMEGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4,6-dimethyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4,6-dimethyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-chloro-4,6-dimethyl-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08443481
• PubChem SID: 164310498
• PubChem CID: 16770189

CALCULATED PROPERTIES

• Acid pKa: 3.2323425
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0233238
• LogD (pH = 7.4): 0.8306038
• Log P: 4.27018
• Molar Refractivity: 61.3256 cm^3
• Polarizability: 24.283888 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 4.201

Product Information

• Purity: 95%