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

• ChemBase ID: 85850
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])C
• Canonical SMILES: CC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3
• InChIKey: YQYGPGKTNQNXMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: p-nitrobenzoyl; PNAP
• Synonyms: 4′-Nitroacetophenone; 1-(4-nitrophenyl)ethanone; 1-(4-Nitrophenyl)ethan-1-one; 4-Acetylnitrobenzene; 4'-Nitroacetophenone 98%; 4'-Nitroacetophenone; 4′-硝基苯乙酮; 4'-硝基苯乙酮

Database IDs

• CAS Number: 100-19-6
• EC Number: 202-827-4
• MDL Number: MFCD00007355
• Beilstein Number: 607777
• PubChem SID: 24897904; 162072966
• PubChem CID: 7487

CALCULATED PROPERTIES

• Acid pKa: 15.558471
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4708775
• LogD (pH = 7.4): 1.4708775
• Log P: 1.4708775
• Molar Refractivity: 42.7813 cm^3
• Polarizability: 15.963893 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-78 °C(lit.); 75-78°C; 76-80 °C; 77-81°C
• Boiling Point: 201-202°C; 201-202°C; 202 °C(lit.)
• Flash Point: 149°C; 149°C(300°F)

Safety Information

• Storage Warning: Harmful
• RTECS: AM9627000
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: O2NC6H4COCH3

DETAILS

Sigma Aldrich - N9608

Packaging
100 g in poly bottle
5 g in glass bottle