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CAS 61397-56-6

Chemistry, 2 End Use API, 29 Related Intermediates

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Also known as: Cis-bbd, 61397-56-6, 61397-57-7, Cis-[2-bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate, [(2r,4r)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate, Trans-[2-bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

Molecular Formula

C₁₈H₁₅BrCl₂O₄

Molecular Weight

446.1 g/mol

InChI Key

OXUPOIXSQGXRGF-KSSFIOAISA-N

1 2D Structure

CAS 61397-56-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

2.1.2 InChI

InChI=1S/C18H15BrCl2O4/c19-11-18(15-7-6-13(20)8-16(15)21)24-10-14(25-18)9-23-17(22)12-4-2-1-3-5-12/h1-8,14H,9-11H2/t14-,18-/m0/s1

2.1.3 InChI Key

OXUPOIXSQGXRGF-KSSFIOAISA-N

2.1.4 Canonical SMILES

C1C(OC(O1)(CBr)C2=C(C=C(C=C2)Cl)Cl)COC(=O)C3=CC=CC=C3

2.1.5 Isomeric SMILES

C1[C@@H](O[C@@](O1)(CBr)C2=C(C=C(C=C2)Cl)Cl)COC(=O)C3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cis-bbd

2. 61397-56-6

3. 61397-57-7

4. Cis-[2-bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl Benzoate

5. [(2r,4r)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl Benzoate

6. Trans-[2-bromomethyl-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl Benzoate

7. [(2r,4s)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl Benzoate

8. Schembl9096638

9. Dtxsid60976954

10. Zinc1253773

11. Mfcd07370171

12. Akos015963350

13. Ac-19910

14. Bs-32626

15. (2r)-2beta-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4beta-methanol Benzoate

16. 1,3-dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-,benzoate, (2r,4r)-rel-

17. 1,3-dioxolane-4-methanol, 2-(bromomethyl)-2-(2,4-dichlorophenyl)-, Benzoate, (2r,4r)-rel-

2.3 Create Date

2005-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₁₅BrCl₂O₄
Molecular Weight	446.1 g/mol
XLogP3	4.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	44.8
Heavy Atom Count	25
Formal Charge	0
Complexity	460
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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1-Acetyl-4-(4-hydroxyphenyl) piperazine

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CAS Number

67914-60-7

End Use API

Ketoconazole

About the Company

ZCL Chemicals Ltd is an 100% Export Oriented Unit (EOU) that combines the power of science & technology. ...

ZCL Chemicals Ltd is an 100% Export Oriented Unit (EOU) that combines the power of science & technology. Established in 1991, the company head quarter is in Mumbai .The R&D Center and cGMP-manufacturing facility is in the Industrial heart of Ankleshwar city in Gujarat, 300 k.m. North of Mumbai, well connected by Road, Rail and Air enabling swift cargo movement to the nearest major sea/airport being Mumbai. The Company delivers a broad range of advance fine chemical intermediates and active.

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