4,5-dichlorothiophene-2-carboxylic acid

• ChemBase ID: 294427
• Molecular Formular: C5H2Cl2O2S
• Molecular Mass: 197.03918
• Monoisotopic Mass: 195.91525566
• SMILES: O=C(c1cc(Cl)c(Cl)s1)O
• Canonical SMILES: OC(=O)c1sc(c(c1)Cl)Cl
• InChI: InChI=1S/C5H2Cl2O2S/c6-2-1-3(5(8)9)10-4(2)7/h1H,(H,8,9)
• InChIKey: JDBAYLWBVQVMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichlorothiophene-2-carboxylic acid
• IUPAC Traditional name: 4,5-dichlorothiophene-2-carboxylic acid
• Synonyms: 4,5-Dichlorothiophene-2-carboxylic acid

Database IDs

• CAS Number: 31166-29-7
• PubChem SID: 180679958
• PubChem CID: 305687

CALCULATED PROPERTIES

• Acid pKa: 3.311804
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74614817
• LogD (pH = 7.4): -0.5057785
• Log P: 2.9177954
• Molar Refractivity: 38.9736 cm^3
• Polarizability: 15.477456 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%