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CHEMISTRY

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Chemistry

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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

CAS 62875-84-7

1 2D Structure

CAS 62875-84-7

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 Formula	C₉H₁₀INO₂
Molecular Weight	291.09 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	290.97563 g/mol
Monoisotopic Mass	290.97563 g/mol
Topological Polar Surface Area	52.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	187
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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