CAS 443-88-9 | Drug Information, Uses, Side Effects, Pharma intermediate Chemistry | PharmaCompass.com

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2D Structure

Also known as: 443-88-9, 2,6-dimethylfluorobenzene, 2-fluoro-m-xylene, 1,3-dimethyl-2-fluorobenzene, 1-fluoro-2,6-dimethylbenzene, Benzene, 2-fluoro-1,3-dimethyl-

Molecular Formula

C₈H₉F

Molecular Weight

124.15 g/mol

InChI Key

JTAUTNBVFDTYTI-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-1,3-dimethylbenzene

2.1.2 InChI

InChI=1S/C8H9F/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3

2.1.3 InChI Key

JTAUTNBVFDTYTI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=CC=C1)C)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 443-88-9

2. 2,6-dimethylfluorobenzene

3. 2-fluoro-m-xylene

4. 1,3-dimethyl-2-fluorobenzene

5. 1-fluoro-2,6-dimethylbenzene

6. Benzene, 2-fluoro-1,3-dimethyl-

7. Einecs 207-144-5

8. 2-fluoro-1,3-dimethyl-benzene

9. Mfcd00039215

10. 2-fluoro-3-methyltoluene

11. 2,6-dimethylfluorobenzene?

12. Schembl130382

13. 3,5-dimethyl-4-fluorobenzene

14. Dtxsid80196112

15. Act00498

16. Zinc2168349

17. 1,3-dimethyl-2-fluorobenzene 98%

18. Bbl100905

19. Stl554699

20. 2-fluoro-1,3-dimethylbenzene, 97%

21. Akos005145671

22. Cs-w013524

23. Ps-11932

24. Db-027696

25. Am20040486

26. F0402

27. Ft-0612440

28. En300-77736

29. J-507513

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₈H₉F
Molecular Weight	124.15 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	124.068828449 g/mol
Monoisotopic Mass	124.068828449 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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