5-nitrofuran-2-carboxylic acid

• ChemBase ID: 151743
• Molecular Formular: C5H3NO5
• Molecular Mass: 157.08102
• Monoisotopic Mass: 157.0011222
• SMILES: c1cc(oc1C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
• InChIKey: IODMEDPPCXSFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitrofuran-2-carboxylic acid
• IUPAC Traditional name: 5-nitro-2-furoic acid
• Synonyms: 5-Nitrofuran-2-carboxylic acid; 5-Nitro-2-furoic acid; 5-硝基呋喃-2-甲酸; 5-硝基-2-糠酸

Database IDs

• CAS Number: 645-12-5
• EC Number: 211-432-6
• MDL Number: MFCD00003240
• Beilstein Number: 139373
• PubChem SID: 162245893; 24849560
• PubChem CID: 12577

CALCULATED PROPERTIES

• Acid pKa: 2.985169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7557243
• LogD (pH = 7.4): -2.7559757
• Log P: 0.72035056
• Molar Refractivity: 31.2789 cm^3
• Polarizability: 11.791479 Å^3
• Polar Surface Area: 93.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °C; 185-189 °C(lit.); 186-188°C

Safety Information

• RTECS: LV2012000
• German water hazard class: 3
• Risk Statements: 68
• Safety Statements: 36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H319; H341
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 98%; 98+%
• Grade: purum
• Empirical Formula (Hill Notation): C5H3NO5

DETAILS

Sigma Aldrich - 155713

Packaging
5, 25 g in glass bottle