CAS-17814-85-6

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Chemistry

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Also known as: 17814-85-6, Phosphonium, (4-carboxybutyl)triphenyl-, bromide, 4-carboxybutyl triphenylphosphonium bromide, 4-carboxybutyl(triphenyl)phosphanium;bromide, Mfcd00011906, 4-(carboxybutyl)triphenylphosphonium bromide

Molecular Formula

C₂₃H₂₄BrO₂P

Molecular Weight

443.3 g/mol

InChI Key

MLOSJPZSZWUDSK-UHFFFAOYSA-N

1 2D Structure

CAS 17814-85-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-carboxybutyl(triphenyl)phosphanium;bromide

2.1.2 InChI

InChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H

2.1.3 InChI Key

MLOSJPZSZWUDSK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 17814-85-6

2. Phosphonium, (4-carboxybutyl)triphenyl-, Bromide

3. 4-carboxybutyl Triphenylphosphonium Bromide

4. 4-carboxybutyl(triphenyl)phosphanium;bromide

5. Mfcd00011906

6. 4-(carboxybutyl)triphenylphosphonium Bromide

7. Nsc 147756

8. Nsc147756

9. Einecs 241-782-5

10. (4-carboxybutyl)triphenylphosphoniumbromide

11. (4-carboxybutyl)-triphenylphosphonium Bromide

12. Dsstox_cid_31458

13. Dsstox_rid_97344

14. (4-carboxy-butyl)-triphenyl-phosphonium; Bromide

15. Dsstox_gsid_57669

16. Schembl163452

17. Chembl3250674

18. Dtxsid6057669

19. Phosphonium, (4-carboxybutyl)triphenyl-, Bromide (1:1)

20. Amy39331

21. Bcp04324

22. Cs-b1768

23. Tox21_113895

24. Akos015888431

25. Gc10172

26. Nsc-147756

27. Ncgc00261975-01

28. Ac-29279

29. As-15678

30. Sy036108

31. 4-carboxybutyl-triphenylphosphonium Bromide

32. 4-carboxybutyl-triphenylphosphonium-bromide

33. 4-carboxybutyltriphenyl Phosphonium Bromide

34. 4-carboxybutyltriphenyl-phosphonium Bromide

35. 4-carboxybutyl(triphenyl)phosphanium,bromide

36. 4-carboxybutyl-triphenyl-phosphonium Bromide

37. Cas-17814-85-6

38. Db-027158

39. (4-carboxybutyl) Triphenylphosphonium Bromide

40. (4-carboxybutyl)triphenyl Phosphonium Bromide

41. (4-carboxybutyl)triphenyl-phosphonium Bromide

42. Ft-0617958

43. Ft-0617959

44. Triphenyl (4-carboxybutyl)phosphonium Bromide

45. Triphenyl-(4-carboxybutyl)-phosphonium Bromide

46. (4-carboxy Butyl) Triphenyl Phosphonium Bromide

47. (4-carboxy-butyl)-triphenyl-phosphonium Bromide

48. (4-carboxybutyl-[d4])triphenylphosphonium Bromide

49. 4-hydroxycarbonylbutyl-triphenylphosphonium Bromide

50. A812343

51. J-501381

52. (4-carboxybutyl)triphenylphosphanium Bromide;(4-carboxybutyl)triphenylphosphonium Bromide;5-(triphenylphosphonio)pentanoic Acid Bromide;carboxybutyltriphenylphosphonium Bromide;phosphonium,(4-carboxybutyl)triphenyl-bromide;triphenyl(4-carboxybutyl)phosphonium Bromide

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄BrO₂P
Molecular Weight	443.3 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	442.06973 g/mol
Monoisotopic Mass	442.06973 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	372
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	2