CAS 218301-22-5

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Also known as: 218301-22-5, 3-cyano-4-fluorobenzaldehyde, 4-fluoro-3-cyanobenzaldehyde, 2-fluoro-5-formyl-benzonitrile, Benzonitrile, 2-fluoro-5-formyl-, Mfcd01863558

Molecular Formula

C₈H₄FNO

Molecular Weight

149.12 g/mol

InChI Key

MOFRJTLODZILCR-UHFFFAOYSA-N

1 2D Structure

CAS 218301-22-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-5-formylbenzonitrile

2.1.2 InChI

InChI=1S/C8H4FNO/c9-8-2-1-6(5-11)3-7(8)4-10/h1-3,5H

2.1.3 InChI Key

MOFRJTLODZILCR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1C=O)C#N)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 218301-22-5

2. 3-cyano-4-fluorobenzaldehyde

3. 4-fluoro-3-cyanobenzaldehyde

4. 2-fluoro-5-formyl-benzonitrile

5. Benzonitrile, 2-fluoro-5-formyl-

6. Mfcd01863558

7. Fluoro-5-formylbenzonitrile

8. Schembl48778

9. 3-cyano-4-fluoro Benzaldehyde

10. 5-formyl-2-fluoro-benzonitrile

11. Dtxsid30377772

12. Act00981

13. Albb-004274

14. Bcp27987

15. Cs-b0043

16. Zinc2387262

17. Cl8320

18. Stk503059

19. 2-fluoro-5-formylbenzonitrile, 97%

20. Akos005171280

21. Ac-4068

22. Ps-8928

23. Sy002652

24. 2-fluoranyl-5-methanoyl-benzenecarbonitrile

25. Db-006124

26. 22-fluoranyl-5-methanoyl-benzenecarbonitrile

27. A4675

28. Am20030361

29. Bb 0253842

30. Ft-0643997

31. 301f225

32. A815689

33. J-014309

34. J-515363

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₄FNO
Molecular Weight	149.12 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	149.027691913 g/mol
Monoisotopic Mass	149.027691913 g/mol
Topological Polar Surface Area	40.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	196
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