CAS 3308-94-9

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Also known as: 3308-94-9, 2-(3-chloropropyl)-2-(p-fluorophenyl)-1,3-dioxolane, 2-(3-chloro-propyl)-2-(4-fluoro-phenyl)-[1,3]dioxolane, Schembl4053345, 1,3-dioxolane, 2-(3-chloropropyl)-2-(4-fluorophenyl)-, Cyclobutanone, 2-methyl-3-phenyl-

Molecular Formula

C₁₂H₁₄ClFO₂

Molecular Weight

244.69 g/mol

InChI Key

FXFDJSQOCVDXBX-UHFFFAOYSA-N

1 2D Structure

CAS 3308-94-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3-chloropropyl)-2-(4-fluorophenyl)-1,3-dioxolane

2.1.2 InChI

InChI=1S/C12H14ClFO2/c13-7-1-6-12(15-8-9-16-12)10-2-4-11(14)5-3-10/h2-5H,1,6-9H2

2.1.3 InChI Key

FXFDJSQOCVDXBX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1COC(O1)(CCCCl)C2=CC=C(C=C2)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3308-94-9

2. 2-(3-chloropropyl)-2-(p-fluorophenyl)-1,3-dioxolane

3. 2-(3-chloro-propyl)-2-(4-fluoro-phenyl)-[1,3]dioxolane

4. Schembl4053345

5. 1,3-dioxolane, 2-(3-chloropropyl)-2-(4-fluorophenyl)-

6. Cyclobutanone, 2-methyl-3-phenyl-

7. Zinc2163841

8. Bbl027863

9. Mfcd00020909

10. Stk802295

11. Akos015850580

12. Vs-08606

13. Db-048337

14. A5910

15. Ft-0634771

16. 4'-fluoro-4-chlorobutyrophenone Ethylene Ketal

17. I10020

18. Gamma-chloro-p-fluorobutyrophenone Ethylene Ketal

19. Q-102064

20. 1,1-ethylenedioxy-1-(4-fluorophenyl)-4-chlorobutane

21. 4-chloro-1-(4-fluorophenyl)-1,1-ethylenedioxybutane

22. 2-(3-chloropropyl)-2-(4-fluorophenyl)-1,3-dioxalane

23. 2-(4-fluorophenyl)-2-(3-chloropropyl)-1,3-dioxolane

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₄ClFO₂
Molecular Weight	244.69 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	244.0666355 g/mol
Monoisotopic Mass	244.0666355 g/mol
Topological Polar Surface Area	18.5 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	211
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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