N-{[2-(diphenylphosphanyl)phenyl]methylidene}hydroxylamine

• ChemBase ID: 143212
• Molecular Formular: C19H16NOP
• Molecular Mass: 305.310201
• Monoisotopic Mass: 305.09695077
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1/C=N/O
• Canonical SMILES: O/N=C/c1ccccc1P(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H16NOP/c21-20-15-16-9-7-8-14-19(16)22(17-10-3-1-4-11-17)18-12-5-2-6-13-18/h1-15,21H
• InChIKey: XHIVESUSSLEMGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diphenylphosphanyl)phenyl]methylidene}hydroxylamine; (E)-N-{[2-(diphenylphosphanyl)phenyl]methylidene}hydroxylamine
• IUPAC Traditional name: N-{[2-(diphenylphosphanyl)phenyl]methylidene}hydroxylamine; (E)-N-{[2-(diphenylphosphanyl)phenyl]methylidene}hydroxylamine
• Synonyms: 2-(Diphenylphosphanyl)benzaldoxime; 2-(Diphenylphosphino)benzaldehyde oxime; 2-(二苯基膦基)苯甲醛肟; 2-(二苯基膦)苯甲醛肟

Database IDs

• CAS Number: 153358-05-5
• MDL Number: MFCD16251585
• PubChem SID: 162237433
• PubChem CID: 15655459

CALCULATED PROPERTIES

• Acid pKa: 8.697674
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.741596
• LogD (pH = 7.4): 4.722151
• Log P: 4.7434
• Molar Refractivity: 92.0286 cm^3
• Polarizability: 35.516056 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173-178 °C

Safety Information

• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H315-H319-H335
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C19H16NOP

DETAILS

Sigma Aldrich - 720046

Packaging
500 mg in glass bottle