CAS 19094-56-5

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Also known as: 19094-56-5, Benzoic acid, 2-chloro-5-iodo-, 2-chloro-5-iodo-benzoic acid, Mfcd00079731, 2-chloro-5-iodobenzoicacid, Ec 606-224-0

Molecular Formula

C₇H₄ClIO₂

Molecular Weight

282.46 g/mol

InChI Key

GEBYSTBEDVQOTK-UHFFFAOYSA-N

1 2D Structure

CAS 19094-56-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-5-iodobenzoic acid

2.1.2 InChI

InChI=1S/C7H4ClIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)

2.1.3 InChI Key

GEBYSTBEDVQOTK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1I)C(=O)O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 19094-56-5

2. Benzoic Acid, 2-chloro-5-iodo-

3. 2-chloro-5-iodo-benzoic Acid

4. Mfcd00079731

5. 2-chloro-5-iodobenzoicacid

6. Ec 606-224-0

7. 5-iodo-2-chlorobenzoic Acid

8. Schembl305505

9. Dtxsid00334099

10. Act07777

11. Cs-d1207

12. Str08177

13. Zinc2149847

14. 2-chloro-5-iodobenzoic Acid, 97%

15. Lt0050

16. Stl377354

17. Akos002341055

18. Ac-3935

19. Ps-7223

20. Sy006737

21. Db-014080

22. Am20030244

23. Ft-0611823

24. A19981

25. J-508849

26. Z1416282584

2.3 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClIO₂
Molecular Weight	282.46 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	281.89445 g/mol
Monoisotopic Mass	281.89445 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