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82372-35-8 molecular structure
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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 and InChIs

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

Cite this record

CBID:149855 http://www.chembase.cn/molecule-149855.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
82372-35-8
MDL Number
MFCD00192025
Beilstein Number
3590087
PubChem SID
162244017
24864545
24862865
PubChem CID
4196879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4196879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.45848384  LogD (pH = 7.4) 2.166701 
Log P 2.694  Molar Refractivity 67.4876 cm3
Polarizability 26.265942 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
95-96 °C/0.1 mmHg(lit.) expand Show data source
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
Density
1.109 g/mL at 25 °C(lit.) expand Show data source
1.11 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.54(lit.) expand Show data source
n20/D 1.541(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
~90% (GC) expand Show data source
Grade
technical expand Show data source
technical grade expand Show data source
Empirical Formula (Hill Notation)
C12H18NO2P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 393835 external link
Packaging
1, 5 g in glass bottle
Sigma Aldrich - 36793 external link
Caution
product becomes rapidly turbid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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