CAS 110877-64-0

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Also known as: 110877-64-0, Benzoic acid, 2-chloro-4,5-difluoro-, 2-chloro-4,5-difluoro-benzoic acid, Mfcd00077479, 2'-chloro-4',5'-difluorobenzoic acid, Schembl979056

Molecular Formula

C₇H₃ClF₂O₂

Molecular Weight

192.55 g/mol

InChI Key

CGFMLBSNHNWJAW-UHFFFAOYSA-N

1 2D Structure

CAS 110877-64-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-4,5-difluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H3ClF2O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)

2.1.3 InChI Key

CGFMLBSNHNWJAW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 110877-64-0

2. Benzoic Acid, 2-chloro-4,5-difluoro-

3. 2-chloro-4,5-difluoro-benzoic Acid

4. Mfcd00077479

5. 2'-chloro-4',5'-difluorobenzoic Acid

6. Schembl979056

7. Dtxsid60353180

8. 2-chloro-4,5-difluorobenzoicacid

9. Zinc164784

10. Act00629

11. 2 -chloro-4,5-difluorobenzoic Acid

12. 2-chloro-4,5- Difluorobenzoic Acid

13. Akos000120274

14. Ac-3925

15. Cs-w015797

16. Gs-3091

17. Ncgc00338548-01

18. 2-chloro-4,5-difluorobenzoic Acid, 99%

19. Db-020803

20. Am20060085

21. Ft-0611747

22. Ab01141503-03

23. J-508711

24. F0001-0232

25. Z256707796

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₃ClF₂O₂
Molecular Weight	192.55 g/mol
XLogP3	2.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	191.9789634 g/mol
Monoisotopic Mass	191.9789634 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	188
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