4-chlorothiophene-2-carboxylic acid

• ChemBase ID: 88133
• Molecular Formular: C5H3ClO2S
• Molecular Mass: 162.59412
• Monoisotopic Mass: 161.95422802
• SMILES: s1c(cc(c1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(cs1)Cl
• InChI: InChI=1S/C5H3ClO2S/c6-3-1-4(5(7)8)9-2-3/h1-2H,(H,7,8)
• InChIKey: JWQMRBBWZUKWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorothiophene-2-carboxylic acid
• IUPAC Traditional name: 4-chlorothiophene-2-carboxylic acid
• Synonyms: 2-Carboxy-4-chlorothiophene; 4-Chlorothiophene-2-carboxylic acid

Database IDs

• CAS Number: 59614-95-8
• MDL Number: MFCD00082876
• PubChem SID: 162075165
• PubChem CID: 12290695

CALCULATED PROPERTIES

• Acid pKa: 3.3169973
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.018958056
• LogD (pH = 7.4): -1.2746903
• Log P: 2.1477547
• Molar Refractivity: 35.0089 cm^3
• Polarizability: 13.408323 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 98%