CAS 990-91-0

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Chemistry

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Also known as: 990-91-0, Tetrabenzyl diphosphate, Pyrophosphoric acid tetrabenzyl ester, Tetrabenzylpyrophosphate, Dibenzyl bis(phenylmethoxy)phosphoryl phosphate, Dibenzyl {[bis(benzyloxy)phosphoryl]oxy}phosphonate

Molecular Formula

C₂₈H₂₈O₇P₂

Molecular Weight

538.5 g/mol

InChI Key

NSBNXCZCLRBQTA-UHFFFAOYSA-N

1 2D Structure

CAS 990-91-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dibenzyl bis(phenylmethoxy)phosphoryl phosphate

2.1.2 InChI

InChI=1S/C28H28O7P2/c29-36(31-21-25-13-5-1-6-14-25,32-22-26-15-7-2-8-16-26)35-37(30,33-23-27-17-9-3-10-18-27)34-24-28-19-11-4-12-20-28/h1-20H,21-24H2

2.1.3 InChI Key

NSBNXCZCLRBQTA-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)COP(=O)(OCC2=CC=CC=C2)OP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 990-91-0

2. Tetrabenzyl Diphosphate

3. Pyrophosphoric Acid Tetrabenzyl Ester

4. Tetrabenzylpyrophosphate

5. Dibenzyl Bis(phenylmethoxy)phosphoryl Phosphate

6. Dibenzyl {[bis(benzyloxy)phosphoryl]oxy}phosphonate

7. Diphosphoric Acid, Tetrakis(phenylmethyl) Ester

8. Mfcd00051941

9. Bis(phenylmethoxy)phosphoryl Bis(phenylmethyl) Phosphate;tetrabenzyl Yrophosphate;benzyl Pyrophosphate

10. Tetrabenzyldiphosphate

11. Tetra Benzyl Pyrophosphate

12. Tetrabenzyl Diphosphate #

13. Schembl79996

14. Tetrabenzyl Pyrophosphate, 98%

15. Amy7002

16. Dtxsid00340276

17. Diphosphoric Acid Tetrabenzyl Ester

18. Bcp21128

19. Zinc4352564

20. Bbl103528

21. Geo-04001

22. Stl557338

23. Akos005259907

24. Gs-0918

25. Sb40666

26. Ac-24369

27. Sy042570

28. Db-009823

29. Cs-0033819

30. Ft-0674935

31. P1223

32. 990t910

33. A847848

34. Dibenzyl [[bis-(benzyloxy)phosphoryl]oxy]phosphonate

35. 3-fluoro-4-cyanophenyltrans-4-(4-n-pentylcyclohexyl)-benzoate

36. Tetrabenzyl Diphosphate;tbpp;pyrophosphoric Acid Tetrabenzyl Ester

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₈O₇P₂
Molecular Weight	538.5 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	538.13102722 g/mol
Monoisotopic Mass	538.13102722 g/mol
Topological Polar Surface Area	80.3 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	612
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1