| CAS Number | 1613730-68-9 |
| Catalog Number | AG01DTM7 |
| Chemical Name | 4-Amino-2-chloro-5-methoxybenzonitrile |
| IUPAC Name | 4-amino-2-chloro-5-methoxybenzonitrile |
| InChI | InChI=1S/C8H7ClN2O/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-3H,11H2,1H3 |
| InChI Key | GKMMNRLLGCWRTM-UHFFFAOYSA-N |
| MDL Number | MFCD31801691 |
| Molecular Formula | C8H7ClN2O |
| Molecular Weight | 182.6070 |
| SMILES | COc1cc(C#N)c(Cl)cc1N |
| Synonyms | 4-Amino-2-chloro-5-methoxybenzonitrile,
1613730-68-9,
SCHEMBL15797427,
GKMMNRLLGCWRTM-UHFFFAOYSA-N,
ZINC217508349,
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| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.607g/mol |
| Monoisotopic Mass | 182.025g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 59A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
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Certificate of Analysis
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