CAS 154477-54-0

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6 End Use APIs
21 Related Intermediates

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Also known as: 154477-54-0, Methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate, Methyl 4-(4-chloro-1-oxobutyl)-alfa,alfa-dimethylbenzene acetate, 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic acid methyl ester, 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetic acid methyl ester, Schembl1502354

Molecular Formula

C₁₅H₁₉ClO₃

Molecular Weight

282.76 g/mol

InChI Key

ULWORPZJUIFPIC-UHFFFAOYSA-N

1 2D Structure

CAS 154477-54-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

2.1.2 InChI

InChI=1S/C15H19ClO3/c1-15(2,14(18)19-3)12-8-6-11(7-9-12)13(17)5-4-10-16/h6-9H,4-5,10H2,1-3H3

2.1.3 InChI Key

ULWORPZJUIFPIC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 154477-54-0

2. Methyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate

3. Methyl 4-(4-chloro-1-oxobutyl)-alfa,alfa-dimethylbenzene Acetate

4. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic Acid Methyl Ester

5. 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylbenzeneacetic Acid Methyl Ester

6. Schembl1502354

7. Dtxsid20435032

8. Mfcd09031254

9. Zinc21991760

10. Akos015890024

11. Ac-8097

12. Sb33870

13. As-15325

14. Am20030050

15. Cs-0337080

16. Ft-0655725

17. H11605

18. 477m540

19. A1-15836

20. Methyl2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate

21. Methyl 2-(4-(4-chlorobutanoyl)-phenyl)-2-methylpropanoate

22. Methyl-2-[4-(4-chloro-butyryl-)phenyl]-2-methyl-propanoate

23. 2-4-(4-chloro-butyryl)-phenyl-2-methyl-propionic Acid Methyl Ester

24. 4-(4-chloro-1-oxobutyl)-,-dimethylbenzeneacetic Acid Methyl Ester

25. Methyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylphenylacetate

26. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic Acid, Methyl Ester

27. 2-[4-(4-chlorobutyryl)-phenyl]-2-methyl-propionic Acid Methyl Ester

28. 4-(4-chloro-1-oxobutyl)-?,?-dimethylbenzeneacetic Acid Methyl Ester

29. 4-(4-chloro-1-oxobutyl)- Alpha , Alpha -dimethylbenzeneacetic Acid Methyl Ester

30. Benzeneacetic Acid, 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethyl-, Methyl Ester

31. Methyl 2-(4-[4-(4-benzhydryloxy-piperidin-1-yl)-butyryl]-phenyl)-2-methylpropionate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₉ClO₃
Molecular Weight	282.76 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	282.1022722 g/mol
Monoisotopic Mass	282.1022722 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	317
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