CAS 4117-09-3

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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 4117-09-3, 7-bromohept-1-ene, 1-heptene, 7-bromo-, 1-heptene, 7-bromo, Bromo-7 heptene-1, 7-bromo-heptene

Molecular Formula

C₇H₁₃Br

Molecular Weight

177.08 g/mol

InChI Key

GNYDYUQVALBGGZ-UHFFFAOYSA-N

1 2D Structure

CAS 4117-09-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-bromohept-1-ene

2.1.2 InChI

InChI=1S/C7H13Br/c1-2-3-4-5-6-7-8/h2H,1,3-7H2

2.1.3 InChI Key

GNYDYUQVALBGGZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C=CCCCCCBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4117-09-3

2. 7-bromohept-1-ene

3. 1-heptene, 7-bromo-

4. 1-heptene, 7-bromo

5. Bromo-7 Heptene-1

6. 7-bromo-heptene

7. 7-bromo-l-heptene

8. 1-bromo-6-heptene

9. Schembl313582

10. 7-bromo-1-heptene, >=97%

11. Dtxsid50335314

12. Act03108

13. Zinc2381580

14. Mfcd01631137

15. Akos013153300

16. Cs-w009270

17. Gs-3729

18. 7-bromohept-1-ene; Bromo(7-)-1-heptene

19. Db-000263

20. Db-009213

21. Ft-0657065

22. Ft-0686419

23. A24620

24. 117b093

25. J-519101

26. 5-methyl-2-phenyl-3h-imidazole-4-carboxylicacidethylester

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₃Br
Molecular Weight	177.08 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	5
Exact Mass	176.02006 g/mol
Monoisotopic Mass	176.02006 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	50.3
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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