1-(4-bromo-3-nitrophenyl)ethan-1-one

• ChemBase ID: 78704
• Molecular Formular: C8H6BrNO3
• Molecular Mass: 244.04214
• Monoisotopic Mass: 242.95310506
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)C)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Br)C(=O)C
• InChI: InChI=1S/C8H6BrNO3/c1-5(11)6-2-3-7(9)8(4-6)10(12)13/h2-4H,1H3
• InChIKey: YFVOFFKNHQTQQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-bromo-3-nitrophenyl)ethanone
• Synonyms: 1-(4-Bromo-3-nitrophenyl)ethan-1-one; 4′-Bromo-3′-nitroacetophenone; 4'-Bromo-3'-nitroacetophenone; 1-(4-BroMo-3-nitrophenyl)ethanone; 4′-溴-3′-硝基苯乙酮; 4-溴-3-硝基苯乙酮

Database IDs

• CAS Number: 18640-58-9
• EC Number: 242-469-6
• MDL Number: MFCD00016985
• Beilstein Number: 2050098
• PubChem SID: 162043467; 24879344
• PubChem CID: 87737

CALCULATED PROPERTIES

• Acid pKa: 15.520653
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2396302
• LogD (pH = 7.4): 2.2396302
• Log P: 2.2396302
• Molar Refractivity: 50.4041 cm^3
• Polarizability: 18.959242 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-120°C; 117-121 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: BrC6H3(NO2)COCH3

DETAILS

Sigma Aldrich - 553662

Packaging
5, 25 g in glass bottle