2-(bromomethyl)-5-nitrofuran

• ChemBase ID: 138568
• Molecular Formular: C5H4BrNO3
• Molecular Mass: 205.99416
• Monoisotopic Mass: 204.93745499
• SMILES: c1cc(oc1CBr)[N+](=O)[O-]
• Canonical SMILES: BrCc1ccc(o1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4BrNO3/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2
• InChIKey: CPZOCLCUJQJRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-5-nitrofuran
• IUPAC Traditional name: 2-(bromomethyl)-5-nitrofuran
• Synonyms: 2-(Bromomethyl)-5-nitrofuran; 2-(溴甲基)-5-硝基呋喃

Database IDs

• CAS Number: 20782-91-6
• MDL Number: MFCD00274235
• PubChem SID: 24885364; 162232822
• PubChem CID: 719824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.835505
• LogD (pH = 7.4): 1.835505
• Log P: 1.835505
• Molar Refractivity: 37.8773 cm^3
• Polarizability: 14.076317 Å^3
• Polar Surface Area: 58.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4BrNO3

DETAILS

Sigma Aldrich - 677329

Packaging
1, 5 g in glass bottle