CAS 4519-39-5

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Chemistry

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Also known as: 4519-39-5, Mfcd00010267, 2,3-difluoro-benzoic acid, Difluorobenzoic acid, 2,3 difluorobenzoic acid, Schembl365453

Molecular Formula

C₇H₄F₂O₂

Molecular Weight

158.10 g/mol

InChI Key

JLZVIWSFUPLSOR-UHFFFAOYSA-N

1 2D Structure

CAS 4519-39-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,3-difluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

JLZVIWSFUPLSOR-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 4519-39-5

2. Mfcd00010267

3. 2,3-difluoro-benzoic Acid

4. Difluorobenzoic Acid

5. 2,3 Difluorobenzoic Acid

6. Schembl365453

7. Dtxsid90871084

8. 2,3-difluorobenzoic Acid, 98%

9. Zinc409195

10. Act09586

11. Bcp26993

12. Bbl027777

13. Stl374067

14. Akos005254889

15. Ac-3948

16. Cs-w007697

17. Ps-8817

18. Bp-12438

19. Sy012745

20. Db-030774

21. Am20060100

22. D2058

23. Ft-0609612

24. Ft-0655206

25. En300-61019

26. J-506961

27. Z1259155888

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