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Also known as: 455-86-7, Benzoic acid, 3,4-difluoro-, Mfcd00011672, 3,4-difluoro-benzoic acid, Nsc 190686, 3,4-difluorobenzoicacid
Molecular Formula
C7H4F2O2
Molecular Weight
158.10  g/mol
InChI Key
FPENCTDAQQQKNY-UHFFFAOYSA-N

CAS 455-86-7
1 2D Structure

CAS 455-86-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3,4-difluorobenzoic acid
2.1.2 InChI
InChI=1S/C7H4F2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
2.1.3 InChI Key
FPENCTDAQQQKNY-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=C(C=C1C(=O)O)F)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 455-86-7

2. Benzoic Acid, 3,4-difluoro-

3. Mfcd00011672

4. 3,4-difluoro-benzoic Acid

5. Nsc 190686

6. 3,4-difluorobenzoicacid

7. Einecs 207-249-6

8. 3,4-dichloropnenol

9. Nsc190686

10. Schembl27151

11. Dtxsid60196539

12. 3,4-difluorobenzoic Acid, 98%

13. Zinc2243279

14. Ck2210

15. Stk802568

16. Akos000121204

17. Ac-6252

18. Bs-3870

19. Cs-w009127

20. Nsc-190686

21. Sy005367

22. Db-021885

23. A1712

24. Am20040508

25. D1908

26. Ft-0614279

27. En300-18968

28. 3,4-difluorobenzoic Acid, Purum, >=98.0% (t)

29. 455d867

30. An-652/40227387

31. Q-200340

32. F0001-1233

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 158.10 g/mol
Molecular Formula C7H4F2O2
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass158.01793569 g/mol
Monoisotopic Mass158.01793569 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity161
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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