[(2-{2-[bis(diethylamino)phosphanyl]phenoxy}phenyl)(diethylamino)phosphanyl]diethylamine

• ChemBase ID: 143420
• Molecular Formular: C28H48N4OP2
• Molecular Mass: 518.654442
• Monoisotopic Mass: 518.33033544
• SMILES: CCN(CC)P(c1ccccc1Oc1ccccc1P(N(CC)CC)N(CC)CC)N(CC)CC
• Canonical SMILES: CCN(P(c1ccccc1Oc1ccccc1P(N(CC)CC)N(CC)CC)N(CC)CC)CC
• InChI: InChI=1S/C28H48N4OP2/c1-9-29(10-2)34(30(11-3)12-4)27-23-19-17-21-25(27)33-26-22-18-20-24-28(26)35(31(13-5)14-6)32(15-7)16-8/h17-24H,9-16H2,1-8H3
• InChIKey: XYBRYIYICOWBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{2-[bis(diethylamino)phosphanyl]phenoxy}phenyl)(diethylamino)phosphanyl]diethylamine
• IUPAC Traditional name: [(2-{2-[bis(diethylamino)phosphanyl]phenoxy}phenyl)(diethylamino)phosphanyl]diethylamine
• Synonyms: Bis(2-(bis(diethylamido)phosphino)phenyl) ether; Bis(2-(bis(diethylamino)phosphino)phenyl) ether

Database IDs

• CAS Number: 391208-78-9
• MDL Number: MFCD13182462
• PubChem SID: 162237640
• PubChem CID: 71310951

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5213976
• LogD (pH = 7.4): 4.8222475
• Log P: 5.0796
• Molar Refractivity: 155.0938 cm^3
• Polarizability: 61.70685 Å^3
• Polar Surface Area: 22.19 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Refractive Index: n20/D 1.565

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• German water hazard class: nwg
• Risk Statements: 14/15-34
• Safety Statements: 26-36/37/39-43-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H261-H314
• GHS Precautionary statements: P231 + P232-P280-P305 + P351 + P338-P310-P422
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C28H48N4OP2

DETAILS

Sigma Aldrich - 725404

Packaging
1, 5 g in glass bottle