5-chlorothiophene-3-carboxylic acid

• ChemBase ID: 68027
• Molecular Formular: C5H3ClO2S
• Molecular Mass: 162.59412
• Monoisotopic Mass: 161.95422802
• SMILES: c1c(cc(s1)Cl)C(=O)O
• Canonical SMILES: Clc1scc(c1)C(=O)O
• InChI: InChI=1S/C5H3ClO2S/c6-4-1-3(2-9-4)5(7)8/h1-2H,(H,7,8)
• InChIKey: POVPYUUZOZBLOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorothiophene-3-carboxylic acid
• IUPAC Traditional name: 5-chlorothiophene-3-carboxylic acid
• Synonyms: 5-Chlorothiophene-3-carboxylic acid

Database IDs

• CAS Number: 36157-42-3
• MDL Number: MFCD00082877
• PubChem SID: 162033759
• PubChem CID: 819049

CALCULATED PROPERTIES

• Acid pKa: 3.5331678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22154586
• LogD (pH = 7.4): -1.1839011
• Log P: 2.1813114
• Molar Refractivity: 34.3847 cm^3
• Polarizability: 13.441346 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+%