CAS 771-69-7

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5 End Use APIs
4 Related Intermediates

Chemistry

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Also known as: 771-69-7, 2,3,4-trifluoronitrobenzene, 2,3,4-trifluoro-1-nitrobenzene, 4-nitro-1,2,3-trifluorobenzene, Benzene, 1,2,3-trifluoro-4-nitro-, Trifluoronitrobenzene

Molecular Formula

C₆H₂F₃NO₂

Molecular Weight

177.08 g/mol

InChI Key

ARCACZWMYGILNI-UHFFFAOYSA-N

FDA UNII

NKN86LZ8MM

1 2D Structure

CAS 771-69-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,2,3-trifluoro-4-nitrobenzene

2.1.2 InChI

InChI=1S/C6H2F3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H

2.1.3 InChI Key

ARCACZWMYGILNI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1[N+](=O)[O-])F)F)F

2.2 Other Identifiers

2.2.1 UNII

NKN86LZ8MM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 771-69-7

2. 2,3,4-trifluoronitrobenzene

3. 2,3,4-trifluoro-1-nitrobenzene

4. 4-nitro-1,2,3-trifluorobenzene

5. Benzene, 1,2,3-trifluoro-4-nitro-

6. Trifluoronitrobenzene

7. Nkn86lz8mm

8. Mfcd00041546

9. 2,3,4-trifluornitrobenzene

10. 1,2,3-trifluoro-4-nitro-benzene

11. Einecs 212-238-4

12. Unii-nkn86lz8mm

13. 1,2,3-trifluoronitrobenzene

14. Schembl57498

15. 2,3,4-trifluoro Nitrobenzene

16. 2,3,4-trifluoro-nitrobenzene

17. 2,3, 4-trifluoronitrobenzene

18. Arcaczwmygilni-uhfffaoysa-

19. Amy8658

20. Dtxsid30227889

21. Act00414

22. Zinc1845704

23. 2,3,4-trifluoronitrobenzene, 99%

24. Akos006221877

25. Ab01876

26. Cs-w005136

27. Ac-10203

28. As-12427

29. Db-019659

30. A9773

31. Ft-0609387

32. T1539

33. En300-64158

34. W-104327

35. 1,2,3-trifluoro-4-nitrobenzene;4-nitro-1,2,3-trifluorobenzene

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₆H₂F₃NO₂
Molecular Weight	177.08 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	0
Exact Mass	177.00376279 g/mol
Monoisotopic Mass	177.00376279 g/mol
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	184
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