2-bromo-1-(3-nitrophenyl)ethan-1-one

• ChemBase ID: 75224
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: [N+](=O)(c1cccc(c1)C(=O)CBr)[O-]
• Canonical SMILES: BrCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5H2
• InChIKey: GZHPNIQBPGUSSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(3-nitrophenyl)ethanone
• Synonyms: 2-Bromo-3'-nitroacetophenone; 2-Bromo-1-(3-nitrophenyl)ethan-1-one; 3-Nitrophenacyl bromide; alpha-Bromo-3-nitroacetophenone; 3-Nitrophenacyl bromide; 2-Bromo-3'-nitroacetophenone; 2-BROMO-3'-NITROACETOPHENONE; 3′-Nitrophenacyl bromide; 2-Bromo-3′-nitroacetophenone; 2-溴-3'-硝基苯乙酮; 2-溴-3′-硝基苯乙酮

Database IDs

• CAS Number: 2227-64-7
• EC Number: 218-764-0
• MDL Number: MFCD00024512
• Beilstein Number: 610594
• PubChem SID: 162040142; 24861233
• PubChem CID: 75213

CALCULATED PROPERTIES

• Acid pKa: 14.964666
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1937165
• LogD (pH = 7.4): 2.1937165
• Log P: 2.1937165
• Molar Refractivity: 50.518 cm^3
• Polarizability: 18.868887 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-96 °C(lit.); 90-96°C; 92-95°C

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45; 26-27-28-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Linear Formula: O2NC6H4COCH2Br

DETAILS

Sigma Aldrich - 344214

Packaging
5, 25 g in glass bottle