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

• ChemBase ID: 264531
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1cc(C(=O)COC)ccc1)[O-]
• Canonical SMILES: COCC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-14-6-9(11)7-3-2-4-8(5-7)10(12)13/h2-5H,6H2,1H3
• InChIKey: MRPSGTRUEZQNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(3-nitrophenyl)ethanone
• Synonyms: 2-methoxy-1-(3-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD12062680
• PubChem SID: 164320441
• PubChem CID: 43799535

CALCULATED PROPERTIES

• Acid pKa: 17.048922
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.296756
• LogD (pH = 7.4): 1.296756
• Log P: 1.296756
• Molar Refractivity: 50.2389 cm^3
• Polarizability: 18.529547 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.146

Product Information

• Purity: 95%