2-bromo-1-(4-nitrophenyl)ethan-1-one

• ChemBase ID: 7896
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: C(C(=O)c1ccc(cc1)[N+](=O)[O-])Br
• Canonical SMILES: BrCC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H6BrNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
• InChIKey: MBUPVGIGAMCMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-nitrophenyl)ethanone
• Synonyms: 2-bromo-1-(4-nitrophenyl)ethan-1-one; 4-Nitrophenacyl bromide; ω-Bromo-4-nitroacetophenone; 2-Bromo-4′-nitroacetophenone; 2-Bromo-4'-nitroacetophenone; 4-Nitrophenacyl bromide; 2-Bromo-1-(4-nitrophenyl)ethan-1-one; α-BROMO-p-NITROACETOPHENONE; alpha-Bromo-4-nitroacetophenone; 2-Bromo-4'-nitroacetophenone; 2-BroMo-1-(4-nitrophenyl)ethanone; ω-溴-4-硝基苯乙酮; 2-溴-4′-硝基苯乙酮; 2-溴-4'-硝基苯乙酮

Database IDs

• CAS Number: 99-81-0
• EC Number: 202-789-9
• MDL Number: MFCD00007356
• Beilstein Number: 393567
• PubChem SID: 24850593; 24854745; 160971203
• PubChem CID: 66840

CALCULATED PROPERTIES

• Acid pKa: 14.962313
• 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: 18.86918 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light yellow crystal
• Melting Point: 100-101°C; 94-99 °C; 94-99 °C(lit.); 94-99°C; 95-98°C

Safety Information

• Storage Warning: Corrosive; IRRITANT, LACHRYMATOR
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34; 34-37
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 是
• 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

Pharmacology Properties

• Gene Information: human ... PTPN6(5777)

Product Information

• Purity: ≥95% (AT); 95%; 97%; 98%; 99%; TECH
• Grade: technical
• Linear Formula: O2NC6H4COCH2Br

DETAILS

MP Biomedicals - 05215715

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 245615

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 17670

Other Notes
Modifies methionine residues in α-chymotrypsin1