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2D Structure
Also known as: 62875-84-7, Benzoic acid, 4-amino-3-iodo-, ethyl ester, 4-amino-3-iodo-benzoic acid ethyl ester, Ethyl 4-amino-3-iodo-benzoate, Ethyl4-amino-3-iodobenzoate, Ethyl 3-iodo-4-aminobenzoate
Molecular Formula
C9H10INO2
Molecular Weight
291.09  g/mol
InChI Key
ICFCBYVKPRHTPR-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
ethyl 4-amino-3-iodobenzoate
2.1.2 InChI
InChI=1S/C9H10INO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2,11H2,1H3
2.1.3 InChI Key
ICFCBYVKPRHTPR-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C1=CC(=C(C=C1)N)I
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 62875-84-7

2. Benzoic Acid, 4-amino-3-iodo-, Ethyl Ester

3. 4-amino-3-iodo-benzoic Acid Ethyl Ester

4. Ethyl 4-amino-3-iodo-benzoate

5. Ethyl4-amino-3-iodobenzoate

6. Ethyl 3-iodo-4-aminobenzoate

7. Schembl1261188

8. Dtxsid80332634

9. Zinc464317

10. Mfcd00031420

11. Stk398258

12. Akos000313013

13. Sb82159

14. 3-iodo-4-aminobenzoic Acid Ethyl Ester

15. 4-amino-3-iodobenzoic Acid, Ethyl Ester

16. As-30248

17. 3,5-iodo-4-amino-benzoic Acid Ethyl Ester

18. Db-073213

19. Cs-0095606

20. Ft-0659730

21. A834061

22. Sr-01000261162

23. Sr-01000261162-1

2.3 Create Date
2005-07-09
3 Chemical and Physical Properties
Molecular Weight 291.09 g/mol
Molecular Formula C9H10INO2
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass290.97563 g/mol
Monoisotopic Mass290.97563 g/mol
Topological Polar Surface Area52.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity187
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1