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68957-94-8 molecular structure
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tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane-2,4,6-trione

ChemBase ID: 151814
Molecular Formular: C9H21O6P3
Molecular Mass: 318.180723
Monoisotopic Mass: 318.05509828
SMILES and InChIs

SMILES:
CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC
Canonical SMILES:
CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC
InChI:
InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3
InChIKey:
PAQZWJGSJMLPMG-UHFFFAOYSA-N

Cite this record

CBID:151814 http://www.chembase.cn/molecule-151814.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane-2,4,6-trione
IUPAC Traditional name
tripropyl-1,3,5,2λ5,4λ5,6λ5-trioxatriphosphinane-2,4,6-trione
Synonyms
1-Propanephosphonic acid cyclic anhydride
T3P
1-Propylphosphonic acid cyclic anhydride
2,4,6-Tripropyl-1,3,5,2,4,6-trioxatriphosphinane 2,4,6-trioxide
PPACA
T3P®
1-Propanephosphonic anhydride solution
2,4,6-Tripropyl-1,3,5,2,4,6-trioxatriphosphorinane-2,4,6-trioxide solution
Propylphosphonic anhydride solution
1-丙基磷酸环酐
1-丙基磷酸环酐 溶液
丙基磷酸三环酸酐 溶液
1-丙基磷酸酐 溶液
CAS Number
68957-94-8
EC Number
422-210-5
MDL Number
MFCD00006583
Beilstein Number
5079255
PubChem SID
162245960
24887900
24867005
PubChem CID
111923

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.910051  LogD (pH = 7.4) 1.910051 
Log P 1.910051  Molar Refractivity 68.3862 cm3
Polarizability 28.764729 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
153°C expand Show data source
65 °C expand Show data source
77°C expand Show data source
Flash Point
143.6 °F expand Show data source
24.8 °F expand Show data source
-3°C(26°F) expand Show data source
-4 °C expand Show data source
62 °C expand Show data source
62°C(143°F) expand Show data source
Density
1.069 g/mL at 25 °C expand Show data source
1.080 expand Show data source
1.090 expand Show data source
Refractive Index
1.4190 expand Show data source
1.4505 expand Show data source
n20/D 1.418 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2924 expand Show data source
UN2924 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
1 expand Show data source
Hazard Class
3 expand Show data source
8 expand Show data source
Packing Group
3 expand Show data source
II expand Show data source
Risk Statements
11-34-67 expand Show data source
61-20/21-34 expand Show data source
Safety Statements
16-23-26-36/37/39-45 expand Show data source
16-26-36/37/39-45 expand Show data source
53-26-36/37/39-45 expand Show data source
53-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H314-H336 expand Show data source
H311-H332-H360-H314-H318-H227 expand Show data source
H314-H360D expand Show data source
GHS Precautionary statements
P201-P280-P305 + P351 + P338-P310 expand Show data source
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P280-P305 + P351 + P338-P310 expand Show data source
P210-P303+P361+P353-P305+P351+P338-P361-P405-P501A expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US) expand Show data source
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 2924 3/PG 3 expand Show data source
Purity
50+% soln. in DMF expand Show data source
50+% soln. in ethyl acetate expand Show data source
95+% expand Show data source
Concentration
~50% in DMF expand Show data source
~50% in ethyl acetate expand Show data source
≥50 wt. % in ethyl acetate expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C9H21O6P3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 81801 external link
Other Notes
Coupling reagent for peptide synthesis1,2; Preparation of other amides3; Synthesis of esters (depsipeptides)4
Packaging
25, 100 mL in glass bottle
Legal Information
T3P is a registered trademark of Archimica GmbH
Sigma Aldrich - 431303 external link
Application
Activation of the carboxyl group for hydroxyamidation and peptide coupling. Used in peptide synthesis and in the one-pot conversion of carboxylic acids into hydroxamic acids.1,2
Packaging
10, 50, 100, 500 mL in glass bottle
Legal Information
T3P is a registered trademark of Archimica GmbH
Sigma Aldrich - 81799 external link
Legal Information
T3P is a registered trademark of Archimica GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Condensation agent in formation of amide and ester linkages. In peptide synthesis, gives high yields, low racemization, and minimization of side reactions without the need for additives, as well as easily removable (water soluble) by-products: Angew. Chem. Int. Ed., 19, 133 (1980). Also reported for formation of a Weinreb amide in high yield from the acid and N,O-dimethylhydroxylamine: Angew. Chem. Int. Ed., 36, 1191 (1997). Activating agent for epoxidation of alkenes, giving cis-stereoselectivity in reactions with allylic alcohols: Tetrahedron Lett., 35, 8125 (1994). For a brief reviews of the reagent, see: Synlett, 1369 (2000); 1328 (2007). For peptide reagents, see Appendix 6.
  • • T3P is a registered trademark of Clariant Group.
  • • T3P is a registered trademark of Archimica.
  • • For use in the synthesis of N-acyloxythiazole-2(3H)-thiones, see: Synlett, 371 (2000).
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PATENTS

PATENTS

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INTERNET

INTERNET

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