3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid

• ChemBase ID: 25766
• Molecular Formular: C10H7ClO2S
• Molecular Mass: 226.67938
• Monoisotopic Mass: 225.98552814
• SMILES: c1(c(c2c(s1)cccc2C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)c(C)ccc2
• InChI: InChI=1S/C10H7ClO2S/c1-5-3-2-4-6-7(5)8(11)9(14-6)10(12)13/h2-4H,1H3,(H,12,13)
• InChIKey: GAPFLTQPRZZYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-methyl-1-benzothiophene-2-carboxylic acid
• Synonyms: 3-Chloro-4-methyl-1-benzothiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444746
• PubChem SID: 160989073
• PubChem CID: 16228184

CALCULATED PROPERTIES

• Acid pKa: 3.2307885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5084375
• LogD (pH = 7.4): 0.3168923
• Log P: 3.756759
• Molar Refractivity: 56.2844 cm^3
• Polarizability: 22.528303 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.702

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%