2-chlorothiophene-3-carboxylic acid

• ChemBase ID: 68052
• Molecular Formular: C5H3ClO2S
• Molecular Mass: 162.59412
• Monoisotopic Mass: 161.95422802
• SMILES: c1(c(ccs1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ccsc1Cl
• InChI: InChI=1S/C5H3ClO2S/c6-4-3(5(7)8)1-2-9-4/h1-2H,(H,7,8)
• InChIKey: DZVPSOCOJRCNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorothiophene-3-carboxylic acid
• IUPAC Traditional name: 2-chlorothiophene-3-carboxylic acid
• Synonyms: 2-Chlorothiophene-3-carboxylic acid

Database IDs

• CAS Number: 53935-71-0
• MDL Number: MFCD00098423
• PubChem SID: 162033784
• PubChem CID: 3662728

CALCULATED PROPERTIES

• Acid pKa: 3.445593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.13739671
• LogD (pH = 7.4): -1.2096208
• Log P: 2.1813114
• Molar Refractivity: 34.3847 cm^3
• Polarizability: 13.459628 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%