5-chloro-4-nitrothiophene-2-carboxylic acid

• ChemBase ID: 66586
• Molecular Formular: C5H2ClNO4S
• Molecular Mass: 207.59168
• Monoisotopic Mass: 206.93930623
• SMILES: c1(cc(c(s1)Cl)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Cl)C(=O)O
• InChI: InChI=1S/C5H2ClNO4S/c6-4-2(7(10)11)1-3(12-4)5(8)9/h1H,(H,8,9)
• InChIKey: FZKDYXWPDMALDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4-nitrothiophene-2-carboxylic acid
• IUPAC Traditional name: 5-chloro-4-nitrothiophene-2-carboxylic acid
• Synonyms: 5-Chloro-4-nitrothiophene-2-carboxylic acid

Database IDs

• CAS Number: 89166-85-8
• MDL Number: MFCD00828481
• PubChem SID: 162032323
• PubChem CID: 13205563

CALCULATED PROPERTIES

• Acid pKa: 3.2695115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.04198651
• LogD (pH = 7.4): -1.1786468
• Log P: 2.2537348
• Molar Refractivity: 40.4893 cm^3
• Polarizability: 15.632589 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%