CAS 101987-86-4

Chemistry, 1 End Use API, 5 Related Intermediates

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Also known as: 101987-86-4, Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate, Ethyl beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate, Ethyl3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate, Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate, Ambz0381

Molecular Formula

C₁₁H₈ClF₃O₃

Molecular Weight

280.63 g/mol

InChI Key

LZMXLCPYJNRWNQ-UHFFFAOYSA-N

1 2D Structure

CAS 101987-86-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

2.1.2 InChI

InChI=1S/C11H8ClF3O3/c1-2-18-8(17)4-7(16)5-3-6(13)11(15)9(12)10(5)14/h3H,2,4H2,1H3

2.1.3 InChI Key

LZMXLCPYJNRWNQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)CC(=O)C1=CC(=C(C(=C1F)Cl)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 101987-86-4

2. Ethyl 3-chloro-2,4,5-trifluorobenzoylacetate

3. Ethyl Beta-(3-chloro-2,4,5-trifluorophenyl)-beta-oxopropionate

4. Ethyl3-(3-chloro-2,4,5-trifluorophenyl)-3-oxopropanoate

5. Ethyl 2-(3-chloro-2,4,5-trifluorobenzoyl)acetate

6. Ambz0381

7. Schembl3190199

8. Dtxsid90448957

9. Bcp10400

10. Ab2837

11. Mfcd09037898

12. Zinc22006763

13. 3-(3-chloro-2,4,5-trifluoro-phenyl)-3-oxo-propionic Acid Ethyl Ester

14. Akos005762853

15. Am85449

16. Ac-22721

17. Ds-15133

18. Db-001363

19. Ft-0697180

20. 987e864

21. J-520862

22. 3-chloro-2,4,5-trifluoro-beta-oxo-benzenepropanoic Acid Ethyl Ester

23. Benzenepropanoic Acid, 3-chloro-2,4,5-trifluoro-beta-oxo-, Ethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈ClF₃O₃
Molecular Weight	280.63 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	280.0114063 g/mol
Monoisotopic Mass	280.0114063 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	327
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

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CAS Number

101987-86-4

Intermediate Name

Ethyl 3-(3-chloro-2,4,5-trifluoroph...

About the Company

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001....

Beijing Zhongshuo Pharmaceutical Technology Development Co., Ltd. (BJ Zhongshuo) was established in 2001. It came from a subsidiary company of China National Pharmaceutical Industry Company affiliated to China National Pharmaceutical Group (CNPIC). BJ Zhongshuo runs a medicine R&D centre in Beijing Economic-Technological Development Area with over 20 experienced specialists and a batch of advanced equipment for experiment and detection. The centre deals with the R&D for innovated drugs and Generic drugs as well as the optimization and improvement on exiting products. The R&D centre is now able to deal with 10-15 new products per year.

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