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5381-99-7 molecular structure
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2-chloro-2,4-dihydro-1,3,2-benzodioxaphosphinin-4-one

ChemBase ID: 87888
Molecular Formular: C7H4ClO3P
Molecular Mass: 202.531621
Monoisotopic Mass: 201.9586583
SMILES and InChIs

SMILES:
O1C(=O)c2c(cccc2)OP1Cl
Canonical SMILES:
ClP1OC(=O)c2c(O1)cccc2
InChI:
InChI=1S/C7H4ClO3P/c8-12-10-6-4-2-1-3-5(6)7(9)11-12/h1-4H
InChIKey:
BVOITXUNGDUXRW-UHFFFAOYSA-N

Cite this record

CBID:87888 http://www.chembase.cn/molecule-87888.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-2,4-dihydro-1,3,2-benzodioxaphosphinin-4-one
IUPAC Traditional name
2-chloro-1,3,2-benzodioxaphosphinin-4-one
Synonyms
Salicyl Phosphorochloridite
NSC 40209
2-Chloro-4H-1,2,3-benzodioxaphosphorin-4-one 90%
SalPCl
2-Chloro-1,3,2-benzodioxaphosphorin-4-one
Salicyl chlorophosphite
2-Chloro-4H-1,3,2-benzodioxaphosphorin-4-one
2-Chloro-4H-benzo[d][1,3,2]dioxaphosphinin-4-one
2-Chloro-4H-1,3,2-benzodioxaphosphorin-4-one
2-氯-1,3,2-苯并二氧磷杂环己烷-4-酮
2-氯-4H-1,3,2-苯并二氧磷-4-酮
CAS Number
5381-99-7
MDL Number
MFCD00013353
Beilstein Number
1311951
PubChem SID
162074928
24854081
24859425
PubChem CID
237010

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4658  LogD (pH = 7.4) 2.4658 
Log P 2.4658  Molar Refractivity 46.1254 cm3
Polarizability 17.577293 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Toluene expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
36-40 °C(lit.) expand Show data source
36-40°C expand Show data source
36-40°C expand Show data source
37-40°C expand Show data source
Boiling Point
127-128 °C/11 mmHg(lit.) expand Show data source
127-128°C/11mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Corrosive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
8 expand Show data source
Packing Group
1 expand Show data source
II expand Show data source
Risk Statements
14-34 expand Show data source
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-43-45 expand Show data source
26-36/37/39-43-45-Neverusewater. expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 1 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (AT) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H4ClO3P expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
Apollo Scientific Ltd - OR3651T external link
Highly reactive cyclic phosphitylating reagent which provides fast coupling rates, & hydrolic cleavage that occurs more readily than with acrylic analogs.
Sigma Aldrich - 324124 external link
Application
Reagent used in phosphorylation and phosphitylation of alcohols and in the formation of H-phosphonates.
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 23514 external link
Other Notes
Phosphitylating agent for nucleosides and carbohydrates1,2,3; Synthesis of triphosphates and 1-thiotriphosphates from alcohols4
Toronto Research Chemicals - C365000 external link
Highly reactive cyclic phosphitylating reagent which provides fast coupling rates, and hydrolytic cleavage occurs more readily than with acyclic analogs.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bannwarth,W. & Kung, E.: Tetrahedron Lett., 30, 4219 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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