CAS 22445-41-6 | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry | PharmaCompass.com

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2D Structure

Also known as: 22445-41-6, 5-iodo-m-xylene, 1,3-dimethyl-5-iodobenzene, 3,5-dimethyliodobenzene, Benzene, 1-iodo-3,5-dimethyl-, Mfcd00060659

Molecular Formula

C₈H₉I

Molecular Weight

232.06 g/mol

InChI Key

ZLMKEENUYIUKKC-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-iodo-3,5-dimethylbenzene

2.1.2 InChI

InChI=1S/C8H9I/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3

2.1.3 InChI Key

ZLMKEENUYIUKKC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1)I)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 22445-41-6

2. 5-iodo-m-xylene

3. 1,3-dimethyl-5-iodobenzene

4. 3,5-dimethyliodobenzene

5. Benzene, 1-iodo-3,5-dimethyl-

6. Mfcd00060659

7. 3,5-dimethyl-1-iodobenzene

8. Schembl79108

9. 1-iodo-3,5- Dimethylbenzene

10. 1-iodo-3,5-dimethyl-benzene

11. Amy605

12. 1-iodo-3,5-dimethylbenzene #

13. Dtxsid90176985

14. Str09819

15. Zinc2528198

16. 1-iodo-3,5-dimethylbenzene, 99%

17. Akos005145655

18. Cs-w014173

19. Sb66362

20. Sy016399

21. Db-030740

22. Ft-0620516

23. I0548

24. 4-(4-methoxy-phenylsulfamoyl)-benzoicacid

25. A816213

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₉I
Molecular Weight	232.06 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	0
Exact Mass	231.97490 g/mol
Monoisotopic Mass	231.97490 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	80.6
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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