CAS 1583-58-0

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Also known as: 1583-58-0, Benzoic acid, 2,4-difluoro-, 2,4-dfba, Mfcd00011670, 2,4-difluorobenzoicacid, 2,4-difluoro-benzoic acid

Molecular Formula

C₇H₄F₂O₂

Molecular Weight

158.10 g/mol

InChI Key

NJYBIFYEWYWYAN-UHFFFAOYSA-N

1 2D Structure

CAS 1583-58-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-difluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H4F2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

2.1.3 InChI Key

NJYBIFYEWYWYAN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1F)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1583-58-0

2. Benzoic Acid, 2,4-difluoro-

3. 2,4-dfba

4. Mfcd00011670

5. 2,4-difluorobenzoicacid

6. 2,4-difluoro-benzoic Acid

7. Nsc10312

8. Einecs 216-430-9

9. 2,4-difluorbenzoic Acid

10. 2,4-difluorobezoic Acid

11. 2,4 Difluorobenzoic Acid

12. 2,4-difluoro Benzoic Acid

13. Schembl366061

14. Dtxsid00166397

15. 2,4-difluorobenzoic Acid, 98%

16. Zinc167018

17. Act11997

18. Nsc 10312

19. Nsc-10312

20. Stl169004

21. Akos000119359

22. Ab01069

23. Ac-3099

24. Cs-w002068

25. Ps-8819

26. Bp-12833

27. Sy003827

28. Db-023758

29. Am20030066

30. D1833

31. Ft-0610087

32. W-107997

33. Q63397983

34. F0001-0564

35. Z1259040984

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄F₂O₂
Molecular Weight	158.10 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	158.01793569 g/mol
Monoisotopic Mass	158.01793569 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	161
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