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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 30018-16-7, 1-(ethoxycarbonyl)ethyltriphenylphosphonium bromide, [1-(ethoxycarbonyl)ethyl]triphenylphosphonium bromide, 1-carbethoxyethyl triphenylphosphonium bromide, (2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium bromide, (1-ethoxycarbonylethyl)triphenylphosphonium bromide

Molecular Formula

C₂₃H₂₄BrO₂P

Molecular Weight

443.3 g/mol

InChI Key

RSYXORMKBUFAMS-UHFFFAOYSA-M

1 2D Structure

carbethoxy ethyl triphenyl phosphonium bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium;bromide

2.1.2 InChI

InChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1

2.1.3 InChI Key

RSYXORMKBUFAMS-UHFFFAOYSA-M

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 30018-16-7

2. 1-(ethoxycarbonyl)ethyltriphenylphosphonium Bromide

3. [1-(ethoxycarbonyl)ethyl]triphenylphosphonium Bromide

4. 1-carbethoxyethyl Triphenylphosphonium Bromide

5. (2-ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium Bromide

6. (1-ethoxycarbonylethyl)triphenylphosphonium Bromide

7. (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium;bromide

8. Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, Bromide

9. Einecs 250-002-2

10. Ec 250-002-2

11. Schembl10047

12. (1-(ethoxycatbonyl)ethyl)triphenylphosphonium Bromide

13. (1-ethoxy-1-oxopropan-2-yl)-triphenylphosphanium,bromide

14. Dtxsid90952428

15. Amy39337

16. Bcp21873

17. Mfcd00031605

18. Akos016003113

19. Gc10177

20. Cs-0009890

21. E1300

22. Ft-0605818

23. A820146

24. Q-200007

25. (1-ethoxy-1-oxopropan-2-yl)triphenylphosphoniumbromide

26. (1-ethoxy-1-oxopropan-2-yl)(triphenyl)phosphanium Bromide

27. (1-ethoxy-1-oxopropan-2-yl)triphenyl-phosphonium Bromide

28. (1-ethoxycarbonylethyl)triphenylphosphonium Bromide 96%

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₂₄BrO₂P
Molecular Weight	443.3 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	442.06973 g/mol
Monoisotopic Mass	442.06973 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	386
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2