2-nitrofuran

• ChemBase ID: 151241
• Molecular Formular: C4H3NO3
• Molecular Mass: 113.07152
• Monoisotopic Mass: 113.01129296
• SMILES: c1cc(oc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccco1
• InChI: InChI=1S/C4H3NO3/c6-5(7)4-2-1-3-8-4/h1-3H
• InChIKey: FUBFWTUFPGFHOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrofuran
• IUPAC Traditional name: nitrofuran
• Synonyms: 2-Nitrofuran; NSC 59983; Nitrofuran; 2-Nitrofuran; 2-硝呋喃

Database IDs

• CAS Number: 609-39-2
• MDL Number: MFCD00013442
• PubChem SID: 162245397; 24859185
• PubChem CID: 11865

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1427665
• LogD (pH = 7.4): 1.1427665
• Log P: 1.1427665
• Molar Refractivity: 25.1494 cm^3
• Polarizability: 9.23666 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33 °C(lit.)
• Boiling Point: 84 °C/13 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C

Safety Information

• RTECS: LU3100000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 20/21/22-40
• Safety Statements: 7-23-36/37/39-45
• GHS Pictograms: GHS02; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H332-H351
• GHS Precautionary statements: P210-P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C4H3NO3

DETAILS

Sigma Aldrich - 319740

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - N493840

A minor antimicrobial used in veterinary medicine.

REFERENCES

• Dowling, P.M., et al.: Antimicrob. Ther. Vet. Med., 285 (2006)
• 4th Edition,