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

• ChemBase ID: 70366
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)(C)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C8H7NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3
• InChIKey: SUGXZLKUDLDTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-nitroacetophenone
• Synonyms: 1-(2-Nitrophenyl)ethan-1-one; 2-Acetylnitrobenzene; 2'-Nitroacetophenone; 1-(2-Nitrophenyl)ethanone; 2′-Nitroacetophenone; 2'-Nitroacetophenone; 1-(2-Nitrophenyl)-ethanone; 1-Acetyl-2-nitrobenzene; Methyl 2-Nitrophenyl Ketone; Methyl-o-nitrophenylketone; o-Nitroacetophenone; NSC 3641; 2′-硝基苯乙酮; 2'-硝基苯乙酮

Database IDs

• CAS Number: 577-59-3
• EC Number: 209-414-8
• MDL Number: MFCD00007144
• Beilstein Number: 1102322
• PubChem SID: 24897892; 162036086; 24886432
• PubChem CID: 11346

CALCULATED PROPERTIES

• Acid pKa: 14.726991
• 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: 15.967103 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Brown Low Melting Solid
• Melting Point: 23-27 °C(lit.); 23-27°C; 25-28°C
• Boiling Point: 158-160°C/16mm; 159 °C/16 mmHg(lit.); 159°C/16mm
• Flash Point: >110°C(230°F); 112 °C; 112°C; 233.6 °F
• Density: 1.24
• Refractive Index: 1.5515; n20/D 1.55(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful; IRRITANT
• RTECS: AM9600000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• GHS Precautionary statements: P264-P270-P301+P312-P330-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥90% (GC); 95%; 95+%; 97%
• Grade: technical
• Linear Formula: O2NC6H4COCH3

DETAILS

Sigma Aldrich - N9209

Packaging
1, 10, 25 g in glass bottle