CAS 2991-28-8

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Chemistry

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Also known as: 2991-28-8, Benzoic acid, 2,5-difluoro-, 2,5-difluoro-benzoic acid, Mfcd00002410, Einecs 221-060-6, Nsc190310

Molecular Formula

C₇H₄F₂O₂

Molecular Weight

158.10 g/mol

InChI Key

LBQMIAVIGLLBGW-UHFFFAOYSA-N

1 2D Structure

CAS 2991-28-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,5-difluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

LBQMIAVIGLLBGW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2991-28-8

2. Benzoic Acid, 2,5-difluoro-

3. 2,5-difluoro-benzoic Acid

4. Mfcd00002410

5. Einecs 221-060-6

6. Nsc190310

7. Schembl115334

8. Lbqmiavigllbgw-uhfffaoysa-

9. Dtxsid30184024

10. 2,5-difluorobenzoic Acid, 98%

11. Zinc407107

12. Act11998

13. Bcp24598

14. Stk802570

15. Akos000122998

16. Ac-3949

17. Bs-3868

18. Cs-w020593

19. Nsc 190310

20. Nsc-190310

21. Sy009582

22. Db-023877

23. A5533

24. Am20040130

25. D1699

26. Ft-0610351

27. 991d288

28. W-106966

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