CAS 403-17-8

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-3-fluorobenzoic acid

2.1.2 InChI

InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)

2.1.3 InChI Key

QPIBHIXKUQKNFP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 403-17-8

2. 3-fluoro-4-chlorobenzoic Acid

3. Benzoic Acid, 4-chloro-3-fluoro-

4. Mfcd00143290

5. 4-chloro-3-fluorobenzoicacid

6. 4-chloro-3-fluoro-benzoic Acid

7. Schembl479072

8. 4-chloro-3-fluoro Benzoic Acid

9. Dtxsid00371424

10. Act05404

11. Zinc2512521

12. Akos005258534

13. Ac-3197

14. Am61514

15. Cs-w008099

16. Ps-8619

17. Sy005008

18. Db-011325

19. A6746

20. Ft-0618065

21. J-512479

22. Perfluoro(2,5-dimethyl-3,6-dioxanonanoic)acidmethylester

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClFO₂
Molecular Weight	174.55 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	173.9883852 g/mol
Monoisotopic Mass	173.9883852 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163
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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