CAS 455-40-3

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Also known as: 455-40-3, Benzoic acid, 3,5-difluoro-, Mfcd00010323, Nsc403726, 3,5 difluorobenzoic acid, 3,5 difluoro benzoic acid

Molecular Formula

C₇H₄F₂O₂

Molecular Weight

158.10 g/mol

InChI Key

GONAVIHGXFBTOZ-UHFFFAOYSA-N

1 2D Structure

CAS 455-40-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3,5-difluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

GONAVIHGXFBTOZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 455-40-3

2. Benzoic Acid, 3,5-difluoro-

3. Mfcd00010323

4. Nsc403726

5. 3,5 Difluorobenzoic Acid

6. 3,5 Difluoro Benzoic Acid

7. 3,5-di-fluorobenzoic Acid

8. 3,5-difluoro-benzoic Acid

9. Schembl157714

10. Dtxsid80196536

11. 3,5-difluorobenzoic Acid, 97%

12. Zinc409276

13. Act09682

14. Stl169003

15. Akos000120654

16. Ab01033

17. Ac-3950

18. Cs-w016212

19. Nsc 403726

20. Nsc-403726

21. Ps-8818

22. Sy013820

23. Db-022051

24. Am20060099

25. D2596

26. Ft-0614595

27. En300-20992

28. J-511326

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	151
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