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89992-70-1 molecular structure
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3-({[bis(propan-2-yl)amino](chloro)phosphanyl}oxy)propanenitrile

ChemBase ID: 92949
Molecular Formular: C9H18ClN2OP
Molecular Mass: 236.678781
Monoisotopic Mass: 236.08452752
SMILES and InChIs

SMILES:
N(P(OCCC#N)Cl)(C(C)C)C(C)C
Canonical SMILES:
CC(N(P(OCCC#N)Cl)C(C)C)C
InChI:
InChI=1S/C9H18ClN2OP/c1-8(2)12(9(3)4)14(10)13-7-5-6-11/h8-9H,5,7H2,1-4H3
InChIKey:
QWTBDIBOOIAZEF-UHFFFAOYSA-N

Cite this record

CBID:92949 http://www.chembase.cn/molecule-92949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-({[bis(propan-2-yl)amino](chloro)phosphanyl}oxy)propanenitrile
IUPAC Traditional name
3-{[chloro(diisopropylamino)phosphanyl]oxy}propanenitrile
Synonyms
Chloro(diisopropylamino)-β-cyanoethoxyphosphine
2-Cyanoethyl N,N-diisopropylchlorophosphoramidite
2-Cyanoethyl diisopropylchlorophosphoramidite
Cyanoethyl N,N-Diisopropyl Phosphoamidochloridite
2-Cyanoethyl n,n-Diisopropylchlorophosphoramidite
2-Cyanoethyl bis(prop-2-yl)phosphoramidochloridoite
2-Cyanoethyl N,N-bis(isopropyl)chlorophosphoramidite
氯代(二异丙基氨基)-β-氰基乙氧基膦
2-氰乙基N,N-二异丙基氯亚磷酰胺
2-氰基乙基 二异丙基氯代亚磷酰胺
CAS Number
89992-70-1
MDL Number
MFCD00011544
Beilstein Number
3588525
PubChem SID
24882318
162079647
24858245
PubChem CID
2734844

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8914871  LogD (pH = 7.4) 2.0151713 
Log P 2.017  Molar Refractivity 62.0107 cm3
Polarizability 23.965153 Å3 Polar Surface Area 36.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Benzene expand Show data source
Dichloromethane expand Show data source
Apperance
Slightly Hazy Yellow Liquid expand Show data source
Boiling Point
103-104°C/0.08 mm expand Show data source
103-105°C/0.08mm expand Show data source
103-105°C/0.08mm expand Show data source
Flash Point
>110°C expand Show data source
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Density
1.061 expand Show data source
1.061 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.478 expand Show data source
1.4780 expand Show data source
n20/D 1.479 expand Show data source
Storage Condition
Hygroscopic, Store under Inert atmosphere Refrigerator expand Show data source
Storage Warning
Corrosive/Harmful/Moisture Sensitive/Store under Argon/Store at -20°C expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
UN Number
2845 expand Show data source
UN3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.2 expand Show data source
8 expand Show data source
Packing Group
1 expand Show data source
II expand Show data source
Risk Statements
5-22-34 expand Show data source
5-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H250-H314 expand Show data source
H314-H318-H302 expand Show data source
GHS Precautionary statements
P222-P231-P280-P305 + P351 + P338-P310-P422 expand Show data source
P280-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2845 4.2/PG 1 expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.5% (T) expand Show data source
95% expand Show data source
Grade
purum expand Show data source
Compostion
Cl, 13.5-15.5% expand Show data source
Certificate of Analysis
Download expand Show data source
Shipped in
wet ice expand Show data source
Linear Formula
[(CH3)2CH]2NP(Cl)OCH2CH2CN expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR9800T external link
A protecting reagent in DNA synthesis. Also a phosphorylating agent.
Sigma Aldrich - 302309 external link
Application
Phosphitylating reagent for 3′-hydroxyl groups for use in the synthesis of oligodeoxyribonucleotides.1,2,3,4
Used in a scalable, solution-phase oligonucleotide synthesis employing phosphoramidite chemistry and DMT-, iBu- and Bz-protected monomers. Intermediates were isolated by extraction without further purification.
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Sigma Aldrich - 63229 external link
Caution
may become turbid on storage
Other Notes
Phosphorylating agent used in the phosphoramidite method1,2,3,4,5
Toronto Research Chemicals - C980000 external link
A protecting reagent in DNA synthesis. Also a phosphorylating agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Tetrahedron Lett., 24, 5843 (1983)
  • • Tetrahedron Lett., 27, 1211 (1986)
  • • Phosphitylating agent for use in oligonucleotide synthesis by the phosphite triester method: Tetrahedron Lett., 24, 5843 (1983); 27, 1211 (1986).
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PATENTS

PATENTS

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INTERNET

INTERNET

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