2-bromo-2-nitropropane

• ChemBase ID: 107442
• Molecular Formular: C3H6BrNO2
• Molecular Mass: 167.98924
• Monoisotopic Mass: 166.95819044
• SMILES: CC(C)(Br)[N+](=O)[O-]
• Canonical SMILES: CC([N+](=O)[O-])(Br)C
• InChI: InChI=1S/C3H6BrNO2/c1-3(2,4)5(6)7/h1-2H3
• InChIKey: OADSZWXMXIWZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2-nitropropane
• IUPAC Traditional name: 2-bromo-2-nitro-propane
• Synonyms: 2-BROMO-2-NITROPROPANE; 2-Bromo-2-nitropropane; 2-溴-2-硝基丙烷

Database IDs

• CAS Number: 5447-97-2
• EC Number: 226-668-5
• MDL Number: MFCD00007389
• Beilstein Number: 1746626
• PubChem SID: 162093455; 24891990
• PubChem CID: 79531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.293985
• LogD (pH = 7.4): 1.293985
• Log P: 1.293985
• Molar Refractivity: 28.9035 cm^3
• Polarizability: 11.292123 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 45-46°C/16mm; 48 °C/15 mmHg(lit.); 48°C
• Flash Point: 141.8 °F; 61 °C; 61°C(141°F)
• Density: 1.582 g/ml; 1.582 g/mL at 25 °C(lit.); 1.584
• Refractive Index: 1.4640; n20/D 1.464(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: BrC(CH3)2NO2

DETAILS

MP Biomedicals - 05203756

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B74305

Packaging
25 g in glass bottle

REFERENCES

• With malonate-type nucleophiles gives ?-nitro esters which, on heating with an alkali metal salt in a dipolar aprotic solvent, undergo elimination to alkenes. The sequence can be carried out in one pot: J. Org. Chem., 48, 3678 (1983); Chem. Lett., 757 (1976):