5-nitrothiophene-2-carboxylic acid

• ChemBase ID: 67677
• Molecular Formular: C5H3NO4S
• Molecular Mass: 173.14662
• Monoisotopic Mass: 172.97827858
• SMILES: c1(ccc(s1)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3NO4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
• InChIKey: UNEPVPOHGXLUIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6317-37-9
• EC Number: 228-654-4
• MDL Number: MFCD00159552
• PubChem SID: 24897799; 162033412
• PubChem CID: 80591

CALCULATED PROPERTIES

• Acid pKa: 3.198265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6292323
• LogD (pH = 7.4): -1.7960573
• Log P: 1.6496903
• Molar Refractivity: 35.6845 cm^3
• Polarizability: 13.554794 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 151°C
• Hydrophobicity(logP): 1.552

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 95%; 95+%
• Empirical Formula (Hill Notation): C5H3NO4S

DETAILS

Sigma Aldrich - N6898

Packaging
10 g in poly bottle