CAS 455-40-3

LGM Pharma accelerates & optimizes the new product pathway from early development through commercialization.

Virtual Booth

Contact Supplier

Munit offers scalable GMP micronization and particle size engineering to enhance drug solubility, bioavailability, and performance.

CHEMISTRY

Discover Molecule Insights

BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 35 Related Intermediates

1 Suppliers
1 End Use APIs
35 Related Intermediates

Chemistry

Click the arrow to open the dropdown

Click the button for full data set

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