| CAS Number | 371765-16-1 |
| Catalog Number | AG00I7C8(AGN-PC-0IO2Z3) |
| Chemical Name | Ethyl 4-cyano-3-iodobenzoate |
| IUPAC Name | ethyl 4-cyano-3-iodobenzoate |
| InChI | InChI=1S/C10H8INO2/c1-2-14-10(13)7-3-4-8(6-12)9(11)5-7/h3-5H,2H2,1H3 |
| InChI Key | VJNQGXXEHMTDGA-UHFFFAOYSA-N |
| MDL Number | MFCD16620940 |
| Molecular Formula | C10H8INO2 |
| Molecular Weight | 301.0805 |
| SMILES | CCOC(=O)C1=CC(I)=C(C=C1)C#N |
| Synonyms | ethyl 4-cyano-3-iodobenzoate,
371765-16-1,
SCHEMBL6990343,
MFCD16620940,
ZINC147368062,
Benzoic acid, 4-cyano-3-iodo-, ethyl ester,
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| Complexity | 258 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 300.96g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.083g/mol |
| Monoisotopic Mass | 300.96g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 50.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number