(diphenylphosphoroso)(phenylmethylidene)amine

• ChemBase ID: 141805
• Molecular Formular: C19H16NOP
• Molecular Mass: 305.310201
• Monoisotopic Mass: 305.09695077
• SMILES: c1ccc(cc1)/C=N/P(=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=P(c1ccccc1)(c1ccccc1)/N=C/c1ccccc1
• InChI: InChI=1S/C19H16NOP/c21-22(18-12-6-2-7-13-18,19-14-8-3-9-15-19)20-16-17-10-4-1-5-11-17/h1-16H
• InChIKey: JLAOYBRAGQKVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (diphenylphosphoroso)(phenylmethylidene)amine
• IUPAC Traditional name: (diphenylphosphoroso)(phenylmethylidene)amine
• Synonyms: N-(Diphenylphosphinyl)benzaldimine; P,P-Diphenyl-N-(phenylmethylene)phosphinic amide; N-Benzylidene-P,P-diphenylphosphinic amide; N-(二苯基氧膦基)苯甲醛亚胺; P,P-二苯基-N-(苯基亚甲基)次膦酸酰胺; N-亚苄基-P,P-二苯基次膦酸酰胺

Database IDs

• CAS Number: 67764-52-7
• MDL Number: MFCD16621420
• Beilstein Number: 4686814
• PubChem SID: 162236039
• PubChem CID: 9603698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0814342
• LogD (pH = 7.4): 5.1724076
• Log P: 5.1737
• Molar Refractivity: 91.2906 cm^3
• Polarizability: 35.520893 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: ≥97.0%; ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C19H16NOP

DETAILS

Sigma Aldrich - 712868

Packaging
1 g in glass bottle