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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

CAS 43076-61-5
1 2D Structure

CAS 43076-61-5

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 Weight 238.75 g/mol
Molecular Formula C14H19ClO
XLogP34.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area17.1
Heavy Atom Count16
Formal Charge0
Complexity221
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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