(E)-N-(1-phenylpropylidene)hydroxylamine

• ChemBase ID: 24322
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: N(=C(\c1ccccc1)/CC)/O
• Canonical SMILES: CC/C(=N\O)/c1ccccc1
• InChI: InChI=1S/C9H11NO/c1-2-9(10-11)8-6-4-3-5-7-8/h3-7,11H,2H2,1H3/b10-9+
• InChIKey: MDLJMYBJBOYUNJ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(1-phenylpropylidene)hydroxylamine
• IUPAC Traditional name: (E)-N-(1-phenylpropylidene)hydroxylamine
• Synonyms: 1-Phenyl-1-propanone oxime

Database IDs

• MDL Number: MFCD01197334
• PubChem SID: 160987629
• PubChem CID: 6162391

CALCULATED PROPERTIES

• Acid pKa: 8.94485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.23978
• LogD (pH = 7.4): 2.228736
• Log P: 2.2409089
• Molar Refractivity: 44.9094 cm^3
• Polarizability: 17.263197 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false