3-chloro-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 796886
• Molecular Formular: C6H5ClO2S
• Molecular Mass: 176.6207
• Monoisotopic Mass: 175.96987808
• SMILES: s1c(c(c(c1)C)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1scc(c1Cl)C
• InChI: InChI=1S/C6H5ClO2S/c1-3-2-10-5(4(3)7)6(8)9/h2H,1H3,(H,8,9)
• InChIKey: LCMXOGJHXOFWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-methylthiophene-2-carboxylic acid
• Synonyms: 3-Chloro-4-Methylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 229342-86-3

CALCULATED PROPERTIES

• Acid pKa: 3.2301774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4122786
• LogD (pH = 7.4): -0.7788044
• Log P: 2.6611762
• Molar Refractivity: 40.0501 cm^3
• Polarizability: 15.152432 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%