CAS 76811-97-7

Chemistry, 1 End Use API, 23 Related Intermediates

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Also known as: 76811-97-7, Ethyl 2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate, Ethyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate, Schembl4581793, Dtxsid101202709, Ethyl 4-(4-chloro-1-oxobutyl)-

Molecular Formula

C₁₆H₂₁ClO₃

Molecular Weight

296.79 g/mol

InChI Key

NQQITLVKOMJPDY-UHFFFAOYSA-N

1 2D Structure

CAS 76811-97-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C16H21ClO3/c1-4-20-15(19)16(2,3)13-9-7-12(8-10-13)14(18)6-5-11-17/h7-10H,4-6,11H2,1-3H3

2.1.3 InChI Key

NQQITLVKOMJPDY-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 76811-97-7

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

3. Ethyl 2-(4-(4-chlorobutanoyl)phenyl)-2-methylpropanoate

4. Schembl4581793

5. Dtxsid101202709

6. Ethyl 4-(4-chloro-1-oxobutyl)-

7. A,

8. A-dimethylbenzeneacetate

9. Zinc98090375

10. Db-056137

11. Ft-0641614

12. 811e977

13. Ethyl 4-(4-chloro-1-oxobutyl)-,-dimethylbenzeneacetate

14. Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alphadimethylbenzeneacetate

15. Ethyl 4-(4-chloro-1-oxobutyl)-alpha, Alpha-dimethylphenylacetate

16. Ethyl 4-(4-chloro-1-oxobutyl)-alpha,alpha-dimethylphenylacetate

17. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-propionic Acid, Ethyl Ester

18. 2-[4-(4-chloro-butyryl)-phenyl]-2-methyl-proprionic Acid, Ethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₁ClO₃
Molecular Weight	296.79 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Exact Mass	296.1179222 g/mol
Monoisotopic Mass	296.1179222 g/mol
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	331
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

76811-97-7

Intermediate Name

Ethyl 4-(4-chloro-1-oxobutyl)-alpha...

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LUNA Chemicals Co.,Ltd. markets and manufactures world-class quality Active Pharmaceutical Ingredients and intermediate chemicals for generic pharmaceutical companies. Our Development Team focus strategically on the core therapeutic areas: cardiovascular, anti-depressant, allergic, healthcare and plant extraction. We provide technical support and efficient regulatory documentation for manufacturers, intellectual property(IP) was always carefully considered as well. We also provide excellent outsourcing services to customers and laboratory support.

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