CAS 31599-61-8 | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry | PharmaCompass.com

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2D Structure

Also known as: 31599-61-8, 4-iodo-o-xylene, 1,2-dimethyl-4-iodobenzene, Benzene, 4-iodo-1,2-dimethyl-, 3,4-dimethyliodobenzene, 1-iodo-3,4-dimethylbenzene

Molecular Formula

C₈H₉I

Molecular Weight

232.06 g/mol

InChI Key

CSFRCLYFVINMBZ-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-iodo-1,2-dimethylbenzene

2.1.2 InChI

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

2.1.3 InChI Key

CSFRCLYFVINMBZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31599-61-8

2. 4-iodo-o-xylene

3. 1,2-dimethyl-4-iodobenzene

4. Benzene, 4-iodo-1,2-dimethyl-

5. 3,4-dimethyliodobenzene

6. 1-iodo-3,4-dimethylbenzene

7. Mfcd00040989

8. 4-iodo-ortho-xylene

9. 3,4-dimethyl-1-iodobenzene

10. 4-iodo-orthoxylene

11. 4-iodo-0-xylene

12. Iodo-1,2-dimethylbenzene

13. 4-jod-1.2-dimethylbenzol

14. Schembl78699

15. 4-iodo-1,2-dimethyl-benzene

16. 4-iodo-1,2-dimethylbenzene #

17. Amy9665

18. Dtxsid00185482

19. Zinc2168476

20. 1-iodo-3,4-dimethylbenzene, 99%

21. Akos005145656

22. Cs-w016764

23. 3,4-dimethyliodobenzene 4-iodo-o-xylene

24. Ds-18274

25. Sy029574

26. Db-068486

27. Ft-0618799

28. I0560

29. A820921

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₉I
Molecular Weight	232.06 g/mol
XLogP3	3.3
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	90.6
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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