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2D Structure
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

2D Structure

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 Weight 446.1 g/mol
Molecular Formula C18H15BrCl2O4
XLogP34.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area44.8
Heavy Atom Count25
Formal Charge0
Complexity460
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1