Keminntek Laboratories

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

CAS-154477-55-1

End Use API

Fexofenadine Hydrochloride

About the Company

Keminntek Laboratories is a Hyderabad (India) based Contract Research Organization in Pharmaceutical sect...

Keminntek Laboratories is a Hyderabad (India) based Contract Research Organization in Pharmaceutical sector in specific Pharmaceutical Intermediates, Speciality Chemicals, Impurities and Active Pharmaceutical Ingredients. Our vision is to build Keminntek Laboratories into a world class leading pharmaceutical service provider based on innovation while keeping health & prosperity in mind. Imperatively, we will continue our business with high standards of ethics in the interest of society and environment. We are committed towards improving people’s health through science and innovation.

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