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

• ChemBase ID: 44234
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(ccc(c1)C(=O)C)[N+](=O)[O-])OC
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C9H9NO4/c1-6(11)7-3-4-8(10(12)13)9(5-7)14-2/h3-5H,1-2H3
• InChIKey: QGZZCBCLSMAVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxy-4-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-methoxy-4-nitrophenyl)ethanone
• Synonyms: 4-Acetyl-2-methoxynitrobenzene; 5-Acetyl-2-nitroanisole; 3'-Methoxy-4'-nitroacetophenone; 1-(3-Methoxy-4-nitrophenyl)-1-ethanone

Database IDs

• CAS Number: 22106-39-4
• MDL Number: MFCD00075788
• PubChem SID: 162048997
• PubChem CID: 11679990

CALCULATED PROPERTIES

• Acid pKa: 15.527317
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3132063
• LogD (pH = 7.4): 1.3132062
• Log P: 1.3132063
• Molar Refractivity: 50.2487 cm^3
• Polarizability: 18.519241 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%