1-(4-hydroxy-3-methoxy-5-nitrophenyl)ethan-1-one

• ChemBase ID: 238816
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C(=O)C)OC)O
• Canonical SMILES: COc1cc(cc(c1O)[N+](=O)[O-])C(=O)C
• InChI: InChI=1S/C9H9NO5/c1-5(11)6-3-7(10(13)14)9(12)8(4-6)15-2/h3-4,12H,1-2H3
• InChIKey: PGKVPHVPNDBJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxy-3-methoxy-5-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-hydroxy-3-methoxy-5-nitrophenyl)ethanone
• Synonyms: 1-(4-hydroxy-3-methoxy-5-nitrophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD20486609
• PubChem SID: 164294726
• PubChem CID: 294764

CALCULATED PROPERTIES

• Acid pKa: 5.4457974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6862489
• LogD (pH = 7.4): -0.64230406
• Log P: 1.0096409
• Molar Refractivity: 52.2296 cm^3
• Polarizability: 19.19178 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.309

Product Information

• Purity: 95%