1-(3-nitrophenoxy)propan-2-one

• ChemBase ID: 810712
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: C(C(=O)C)Oc1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: CC(=O)COc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9NO4/c1-7(11)6-14-9-4-2-3-8(5-9)10(12)13/h2-5H,6H2,1H3
• InChIKey: DTQBLCRAUDNUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenoxy)propan-2-one
• IUPAC Traditional name: 1-(3-nitrophenoxy)propan-2-one
• Synonyms: 1-(3-NITROPHENOXY)-2-PROPANONE

Database IDs

• CAS Number: 18621-37-9

CALCULATED PROPERTIES

• Acid pKa: 18.27282
• 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: 18.535824 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%