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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 43076-61-5, 1-(4-(tert-butyl)phenyl)-4-chlorobutan-1-one, 1-(4-tert-butylphenyl)-4-chlorobutan-1-one, 4'-tertbutyl-4-chlorobutyrophenone, 1-(4-tert-butylphenyl)-4-chloro-1-butanone, Einecs 256-077-8

Molecular Formula

C₁₄H₁₉ClO

Molecular Weight

238.75 g/mol

InChI Key

RLKSQLJFGCDUOX-UHFFFAOYSA-N

1 2D Structure

4A-Tert-Butyl-4-Chlorobutyrophenone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-tert-butylphenyl)-4-chlorobutan-1-one

2.1.2 InChI

InChI=1S/C14H19ClO/c1-14(2,3)12-8-6-11(7-9-12)13(16)5-4-10-15/h6-9H,4-5,10H2,1-3H3

2.1.3 InChI Key

RLKSQLJFGCDUOX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CCCCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 43076-61-5

2. 1-(4-(tert-butyl)phenyl)-4-chlorobutan-1-one

3. 1-(4-tert-butylphenyl)-4-chlorobutan-1-one

4. 4'-tertbutyl-4-chlorobutyrophenone

5. 1-(4-tert-butylphenyl)-4-chloro-1-butanone

6. Einecs 256-077-8

7. Butyrophenone Derivative

8. Dsstox_cid_31534

9. Dsstox_rid_97419

10. Dsstox_gsid_57745

11. Schembl2240591

12. 4-chloro-1-[4-(1,1-dimethylethyl)phenyl]- 1-butanone

13. Chembl3185627

14. Dtxsid1057745

15. P-t-butyl-gamma-chlorobutyrophenone

16. Zinc2162166

17. Tox21_113820

18. 4-chloro-4'-tert-butylbutyrophenone

19. Mfcd00018996

20. 4' -tert-butyl-4-chlorobutyrophenone

21. 4-tert-butyl-gamma-chlorobutyrophenone

22. 4\'-tert-butyl-4-chlorobutyrophenone

23. Akos009159383

24. Cs-w009484

25. 4'-tert-butyl-gamma-chlorobutyrophenone

26. Ncgc00253699-01

27. Ac-15785

28. Bs-16808

29. 4'-tert-butyl-4-chlorobutyrophenone, 98%

30. Cas-43076-61-5

31. Db-051023

32. B3144

33. Ft-0619486

34. D88988

35. 1-(4-tert-butyl-phenyl)-4-chloro-butan-1-one

36. 4-chloro-1(1,1-dimethylethyl)phenyl-1-butanone

37. Sr-01000944766

38. Sr-01000944766-1

39. W-110982

40. 4 -chloro-1-[4-(1,1-dimethylethyl)phenyl]-1-butanone

41. F0001-1187

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₉ClO
Molecular Weight	238.75 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	5
Exact Mass	238.1124429 g/mol
Monoisotopic Mass	238.1124429 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	221
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