CAS 154257-75-7

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-chloro-2,4-difluorobenzoic acid

2.1.2 InChI

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

2.1.3 InChI Key

YGYZTZAEZMCPSC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C(=C1C(=O)O)F)Cl)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 154257-75-7

2. 2,4-difluoro-3-chlorobenzoic Acid

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

4. 3-chloro-2,4-difluorobenzoicacid

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

6. Mfcd01631387

7. Schembl364951

8. Dtxsid20378531

9. Act05408

10. Zinc2574997

11. Cl8077

12. Akos005255324

13. Am62240

14. Cs-w015798

15. Sb40483

16. Ac-26017

17. As-45989

18. Sy032141

19. Db-006389

20. Ft-0615306

21. 3-chloro-2,4-difluorobenzoic Acid, Aldrichcpr

22. 257c757

23. Z1741958169

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₃ClF₂O₂
Molecular Weight	192.55 g/mol
XLogP3	2.3
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

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