5-nitrothiophene-3-carboxylic acid

• ChemBase ID: 54285
• Molecular Formular: C5H3NO4S
• Molecular Mass: 173.14662
• Monoisotopic Mass: 172.97827858
• SMILES: c1(C(=O)O)csc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1scc(c1)C(=O)O
• InChI: InChI=1S/C5H3NO4S/c7-5(8)3-1-4(6(9)10)11-2-3/h1-2H,(H,7,8)
• InChIKey: VNJUNWUOAKEIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrothiophene-3-carboxylic acid
• IUPAC Traditional name: 5-nitrothiophene-3-carboxylic acid
• Synonyms: 5-Nitro-thiophene-3-carboxylic acid; 2-Nitrothiophene-4-carboxylic acid; 5-Nitrothiophene-3-carboxylic acid; 2-硝基噻吩-4-羧酸

Database IDs

• CAS Number: 40357-96-8
• MDL Number: MFCD00052582
• PubChem SID: 162059048
• PubChem CID: 2777267

CALCULATED PROPERTIES

• Acid pKa: 3.4735537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49983415
• LogD (pH = 7.4): -1.8658653
• Log P: 1.5172509
• Molar Refractivity: 35.9004 cm^3
• Polarizability: 13.550384 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C; 145-148°C
• Hydrophobicity(logP): 1.552

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%