(Z)-N-(1-phenylethylidene)hydroxylamine

• ChemBase ID: 41810
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: C(=N\O)(\c1ccccc1)/C
• Canonical SMILES: O/N=C(\c1ccccc1)/C
• InChI: InChI=1S/C8H9NO/c1-7(9-10)8-5-3-2-4-6-8/h2-6,10H,1H3/b9-7-
• InChIKey: JHNRZXQVBKRYKN-CLFYSBASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N-(1-phenylethylidene)hydroxylamine
• IUPAC Traditional name: (Z)-N-(1-phenylethylidene)hydroxylamine
• Synonyms: 1-Phenyl-1-ethanone oxime

Database IDs

• CAS Number: 613-91-2
• MDL Number: MFCD00461294
• PubChem SID: 162046573
• PubChem CID: 5324612

CALCULATED PROPERTIES

• Acid pKa: 9.065979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5393531
• LogD (pH = 7.4): 1.5311294
• Log P: 1.5403731
• Molar Refractivity: 40.2825 cm^3
• Polarizability: 15.418592 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61 °C; 59-61°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%