N,N-diethyl-3,5-dihydro-1H-2,4,3-benzodioxaphosphepin-3-amine

• ChemBase ID: 149855
• Molecular Formular: C12H18NO2P
• Molecular Mass: 239.250581
• Monoisotopic Mass: 239.10751545
• SMILES: CCN(CC)P1OCc2ccccc2CO1
• Canonical SMILES: CCN(P1OCc2c(CO1)cccc2)CC
• InChI: InChI=1S/C12H18NO2P/c1-3-13(4-2)16-14-9-11-7-5-6-8-12(11)10-15-16/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: JDAKPBBWYIWXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3,5-dihydro-1H-2,4,3-benzodioxaphosphepin-3-amine
• IUPAC Traditional name: N,N-diethyl-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-amine
• Synonyms: 3-(Diethylamino)-1,5-dihydro-2,4,3-benzodioxaphosphepine; o-Xylylene N,N-diethylphosphoramidite; o-Xylylene N,N-diethylphosphoramidite; 3-(Diethylamino)-1,5-dihydro-2,4,3-benzodioxaphosphepin; 3-(二乙氨基)-1,5-二氢-2,4,3-苯并二噁磷杂庚英; 邻亚二甲苯基 N,N-二乙基亚磷酰胺

Database IDs

• CAS Number: 82372-35-8
• MDL Number: MFCD00192025
• Beilstein Number: 3590087
• PubChem SID: 24864545; 162244017; 24862865
• PubChem CID: 4196879

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.45848384
• LogD (pH = 7.4): 2.166701
• Log P: 2.694
• Molar Refractivity: 67.4876 cm^3
• Polarizability: 26.265942 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96 °C/0.1 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 1.109 g/mL at 25 °C(lit.); 1.11 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.54(lit.); n20/D 1.541(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ~90% (GC)
• Grade: technical; technical grade
• Empirical Formula (Hill Notation): C12H18NO2P

DETAILS

Sigma Aldrich - 393835

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 36793

Caution
product becomes rapidly turbid