[amino(phenyl)phosphoroso]benzene

• ChemBase ID: 140857
• Molecular Formular: C12H12NOP
• Molecular Mass: 217.203541
• Monoisotopic Mass: 217.06565064
• SMILES: c1ccc(cc1)P(=O)(c1ccccc1)N
• Canonical SMILES: NP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C12H12NOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,(H2,13,14)
• InChIKey: RIGIWEGXTTUCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(phenyl)phosphoroso]benzene
• IUPAC Traditional name: [amino(phenyl)phosphoroso]benzene
• Synonyms: Diphenyl phosphinic acid amide; Diphenylphosphinamide; 二苯基磷酸氨; 二苯基磷酰胺

Database IDs

• CAS Number: 5994-87-6
• MDL Number: MFCD00014766
• PubChem SID: 162235095; 24885657
• PubChem CID: 853560

CALCULATED PROPERTIES

• Acid pKa: 18.788528
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2645638
• LogD (pH = 7.4): 2.3250191
• Log P: 2.4482
• Molar Refractivity: 61.6915 cm^3
• Polarizability: 24.292418 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-162°C; 162-166 °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: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H12NOP

DETAILS

Sigma Aldrich - 681814

Packaging
1, 5 g in glass bottle