bromo(nitro)methane

• ChemBase ID: 87311
• Molecular Formular: CH2BrNO2
• Molecular Mass: 139.93608
• Monoisotopic Mass: 138.92689031
• SMILES: BrC[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CBr
• InChI: InChI=1S/CH2BrNO2/c2-1-3(4)5/h1H2
• InChIKey: DNPRVXJGNANVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bromo(nitro)methane
• IUPAC Traditional name: bromonitromethane
• Synonyms: Bromonitromethane, tech; Bromonitromethane; 溴代硝基甲烷

Database IDs

• CAS Number: 563-70-2
• EC Number: 209-258-0
• MDL Number: MFCD00007401
• PubChem SID: 162074419; 24855488
• PubChem CID: 68423

CALCULATED PROPERTIES

• Acid pKa: 7.7240286
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66975725
• LogD (pH = 7.4): 0.5038464
• Log P: 0.67234147
• Molar Refractivity: 20.0436 cm^3
• Polarizability: 7.8333435 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 146-148 °C/750 mmHg(lit.); 146-148°C/750mm
• Flash Point: 113 °C; 113°C; 235.4 °F
• Density: 2.007; 2.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• Storage Warning: Oxidising Agent/Harmful/Lachrymatory
• RTECS: PA5360000
• European Hazard Symbols: Oxidising (O); Irritant (Xi)
• UN Number: 3139
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-36/37/38
• Safety Statements: 17-26-36
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3139 5.1/PG 2

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: BrCH2NO2

DETAILS

Sigma Aldrich - 255858

Packaging
1, 10 g in glass bottle