1-(2-nitrophenoxy)propan-2-one

• ChemBase ID: 41026
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(c(OCC(=O)C)cccc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3
• InChIKey: PYVMIAYOZLGBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenoxy)propan-2-one
• IUPAC Traditional name: 1-(2-nitrophenoxy)propan-2-one
• Synonyms: 1-(2-Nitrophenoxy)acetone

Database IDs

• CAS Number: 5330-66-5
• MDL Number: MFCD00024219
• PubChem SID: 162045789
• PubChem CID: 79239

CALCULATED PROPERTIES

• Acid pKa: 18.277096
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5631676
• LogD (pH = 7.4): 1.5631676
• Log P: 1.5631676
• Molar Refractivity: 48.4774 cm^3
• Polarizability: 18.538506 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 °C; 69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%