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2D Structure
Also known as: 17913-18-7, 4-chlorobutyl methyl ether, Butane, 1-chloro-4-methoxy-, Ether, 4-chlorobutyl methyl, 1-chloro-4-methoxy-butane, Mfcd00209961
Molecular Formula
C5H11ClO
Molecular Weight
122.59  g/mol
InChI Key
DFLRARJQZRCCKN-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-chloro-4-methoxybutane
2.1.2 InChI
InChI=1S/C5H11ClO/c1-7-5-3-2-4-6/h2-5H2,1H3
2.1.3 InChI Key
DFLRARJQZRCCKN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COCCCCCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 17913-18-7

2. 4-chlorobutyl Methyl Ether

3. Butane, 1-chloro-4-methoxy-

4. Ether, 4-chlorobutyl Methyl

5. 1-chloro-4-methoxy-butane

6. Mfcd00209961

7. 1-chloro-4-methoxy Butane

8. Nsc83550

9. Einecs 241-858-8

10. Nsc 83550

11. 4-methoxybutyl Chlo-ride

12. Schembl56354

13. 1-chloro-4-(methyloxy)butane

14. Dtxsid60170773

15. Bcp14187

16. Zinc1730997

17. Nsc-83550

18. Akos011019877

19. As-17934

20. Sy015495

21. Db-019125

22. Ft-0657844

23. En300-77107

24. A812433

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 122.59 g/mol
Molecular Formula C5H11ClO
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count4
Exact Mass122.0498427 g/mol
Monoisotopic Mass122.0498427 g/mol
Topological Polar Surface Area9.2 Ų
Heavy Atom Count7
Formal Charge0
Complexity31.3
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1