CAS 610-97-9

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2 End Use APIs
45 Related Intermediates

Chemistry

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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

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 Formula	C₈H₇IO₂
Molecular Weight	262.04 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	261.94908 g/mol
Monoisotopic Mass	261.94908 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	147
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