N-[(diphenylphosphoroso)methyl]-N-methylaniline

• ChemBase ID: 150612
• Molecular Formular: C20H20NOP
• Molecular Mass: 321.352661
• Monoisotopic Mass: 321.1282509
• SMILES: CN(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
• Canonical SMILES: CN(c1ccccc1)CP(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H20NOP/c1-21(18-11-5-2-6-12-18)17-23(22,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3
• InChIKey: OWFFKSATMZDTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(diphenylphosphoroso)methyl]-N-methylaniline
• IUPAC Traditional name: N-[(diphenylphosphoroso)methyl]-N-methylaniline
• Synonyms: N-[(Diphenylphosphinyl)methyl]-N-methylaniline; N-[(二苯基氧膦基)甲基]-N-甲基苯胺

Database IDs

• CAS Number: 76527-75-8
• MDL Number: MFCD00082567
• PubChem SID: 24862747; 162244773
• PubChem CID: 4463551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.610591
• LogD (pH = 7.4): 5.6106
• Log P: 5.6106
• Molar Refractivity: 96.8021 cm^3
• Polarizability: 37.800762 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 117-119 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (C6H5)2P(O)CH2N(C6H5)(CH3)

DETAILS

Sigma Aldrich - 367419

Packaging
10 g in glass bottle