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

• ChemBase ID: 75321
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: O=C(c1cccc(c1)[N+](=O)[O-])C
• Canonical SMILES: CC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3
• InChIKey: ARKIFHPFTHVKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 3-nitroacetophenone
• Synonyms: 3′-Nitroacetophenone; 3'-Nitroacetophenone; 3'-Nitroacetophenone; m-NITROACETOPHENONE; 3′-硝基苯乙酮; 3'-硝基苯乙酮

Database IDs

• CAS Number: 121-89-1
• EC Number: 204-504-3
• MDL Number: MFCD00007259
• Beilstein Number: 743002
• PubChem SID: 162040239; 24897897
• PubChem CID: 8494

CALCULATED PROPERTIES

• Acid pKa: 15.562015
• 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: 15.963596 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.); 76-80°C; 77-80 °C
• Boiling Point: 202 °C(lit.); 202°C

Safety Information

• RTECS: AM9625000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%; 99%
• Grade: purum; ReagentPlus®
• Linear Formula: O2NC6H4COCH3

DETAILS

MP Biomedicals - 05215443

MP Biomedicals Rare Chemical collection

Sigma Aldrich - N9381

Packaging
100, 500 g in poly bottle
5 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC