CAS 455-86-7

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Chemistry

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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

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 Formula	C₇H₄F₂O₂
Molecular Weight	158.10 g/mol
XLogP3	1.8
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