CAS 421552-12-7

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Also known as: 421552-12-7, 2-(bromomethyl)-4-fluorobenzonitrile, 2-cyano-5-fluorobenzylbromide, 2-bromomethyl-4-fluoro-benzonitrile, 2-bromomethyl-4-fluorobenzonitrile, Mfcd08059542

Molecular Formula

C₈H₅BrFN

Molecular Weight

214.03 g/mol

InChI Key

CHCAGFNTASDQFX-UHFFFAOYSA-N

1 2D Structure

CAS 421552-12-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(bromomethyl)-4-fluorobenzonitrile

2.1.2 InChI

InChI=1S/C8H5BrFN/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3H,4H2

2.1.3 InChI Key

CHCAGFNTASDQFX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1F)CBr)C#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 421552-12-7

2. 2-(bromomethyl)-4-fluorobenzonitrile

3. 2-cyano-5-fluorobenzylbromide

4. 2-bromomethyl-4-fluoro-benzonitrile

5. 2-bromomethyl-4-fluorobenzonitrile

6. Mfcd08059542

7. 2-cyano-5-fluoro Benzyl Bromide

8. C8h5brfn

9. Schembl305457

10. Dtxsid30621181

11. Bcp10851

12. Cl8698

13. Zinc14989238

14. 2-(bromonnethyl)-4-fluorobenzonitrile

15. Akos005063924

16. Am62185

17. Cs-w019482

18. Ac-28021

19. Ds-13966

20. Sy013096

21. Ft-0646215

22. Ft-0698405

23. A22374

24. 552c127

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₈H₅BrFN
Molecular Weight	214.03 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	212.95894 g/mol
Monoisotopic Mass	212.95894 g/mol
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	174
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