5-methyl-4-nitrothiophene-2-carboxylic acid

• ChemBase ID: 255188
• Molecular Formular: C6H5NO4S
• Molecular Mass: 187.1732
• Monoisotopic Mass: 186.99392865
• SMILES: c1(cc(sc1C)C(=O)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1C)C(=O)O
• InChI: InChI=1S/C6H5NO4S/c1-3-4(7(10)11)2-5(12-3)6(8)9/h2H,1H3,(H,8,9)
• InChIKey: HUDBBNDAVUUGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 36050-35-8
• MDL Number: MFCD00507024
• PubChem SID: 164311098
• PubChem CID: 3110784

CALCULATED PROPERTIES

• Acid pKa: 3.3314528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.023410968
• LogD (pH = 7.4): -1.2896916
• Log P: 2.129555
• Molar Refractivity: 42.5851 cm^3
• Polarizability: 15.264983 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.971

Product Information

• Purity: 95%