CAS 61397-56-6

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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