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Also known as: 610-97-9, 2-iodobenzoic acid methyl ester, Methyl o-iodobenzoate, Benzoic acid, 2-iodo-, methyl ester, Methyl-2-iodobenzoate, 2-iodo-benzoic acid methyl ester
Molecular Formula
C8H7IO2
Molecular Weight
262.04  g/mol
InChI Key
BXXLTVBTDZXPTN-UHFFFAOYSA-N
FDA UNII
HCW7KL2LZN

CAS 610-97-9
methyl 2-iodobenzoate is a natural product found in Streptomyces chartreusis with data available.
1 2D Structure

CAS 610-97-9

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 2-iodobenzoate
2.1.2 InChI
InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
2.1.3 InChI Key
BXXLTVBTDZXPTN-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=CC=C1I
2.2 Other Identifiers
2.2.1 UNII
HCW7KL2LZN
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 610-97-9

2. 2-iodobenzoic Acid Methyl Ester

3. Methyl O-iodobenzoate

4. Benzoic Acid, 2-iodo-, Methyl Ester

5. Methyl-2-iodobenzoate

6. 2-iodo-benzoic Acid Methyl Ester

7. Benzoic Acid, O-iodo-, Methyl Ester

8. Hcw7kl2lzn

9. Mfcd00016351

10. Nsc-34638

11. Einecs 210-243-6

12. Nsc 34638

13. Methyl 2-iodo-benzoate

14. Unii-hcw7kl2lzn

15. Ai3-11097

16. Schembl63699

17. Methyl 2-iodobenzoate, 97%

18. O-iodobenzoic Acid Methyl Ester

19. Dtxsid7060594

20. Bxxltvbtdzxptn-uhfffaoysa-

21. O-iodobenzoic Acid, Methyl Ester

22. Zinc159279

23. Amy10027

24. Nsc34638

25. Str03826

26. Akos005259717

27. Cs-w007334

28. Ac-18402

29. Sy002220

30. 3,5-dihydroxyacetophenonemonohydrate

31. Db-014859

32. Ft-0612666

33. I0586

34. D70600

35. Q-102040

36. F0001-1601

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 262.04 g/mol
Molecular Formula C8H7IO2
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass261.94908 g/mol
Monoisotopic Mass261.94908 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity147
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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