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

• ChemBase ID: 59040
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1cc(C(=O)C)ccc1OC)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C9H9NO4/c1-6(11)7-3-4-9(14-2)8(5-7)10(12)13/h3-5H,1-2H3
• InChIKey: VXLKYQQBEPCMJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxy-3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxy-3-nitrophenyl)ethanone
• Synonyms: 1-(4-Methoxy-3-nitrophenyl)ethanone; 1-(4-Methoxy-3-nitrophenyl)ethan-1-one; 4-Acetyl-2-nitroanisole; 4'-Methoxy-3'-nitroacetophenone 98%; 4′-Methoxy-3′-nitroacetophenone; 4-METHOXY-3-NITROACETOPHENONE; 4'-Methoxy-3'-nitroacetophenone; 4′-甲氧基-3′-硝基苯乙酮; 4-甲氧基-3-硝基苯乙酮

Database IDs

• CAS Number: 6277-38-9
• EC Number: 228-476-7
• MDL Number: MFCD00017023
• Beilstein Number: 646069
• PubChem SID: 162063803; 24879343
• PubChem CID: 80470

CALCULATED PROPERTIES

• Acid pKa: 15.785834
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3132063
• LogD (pH = 7.4): 1.3132063
• Log P: 1.3132063
• Molar Refractivity: 49.2445 cm^3
• Polarizability: 18.518398 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100 °C(lit.); 97-100°C; 97-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Linear Formula: CH3OC6H3(NO2)C(O)CH3

DETAILS

MP Biomedicals - 05206529

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 553654

Packaging
10 g in glass bottle