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CAS 421552-12-7
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 Weight 214.03 g/mol
Molecular Formula C8H5BrFN
XLogP32.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass212.95894 g/mol
Monoisotopic Mass212.95894 g/mol
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity174
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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URL Supplier Web Content
4318-56-3
Trelagliptin
The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specia...
The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specialty chemicals and pharmaceutical intermediates. In April 2006, the division has been renamed as ‘Pharmaceuticals & Chemicals Division’ to focus strongly on the manufacturing of active pharmaceutical ingredients and pharmaceutical intermediates. Located at Roha, the manufacturing site is about 140 km from the city of Mumbai and occupies an area of 40,000 sq.m. The division employs over 200 people and has the capacity to develop and execute a range of chemical processes. It also provides for innovative process design and scale-up.
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