| CAS Number | 101495-54-9 |
| Catalog Number | AG0004M1(AGN-PC-0N16I5) |
| Chemical Name | 5-Chloro-2-methyl-4-nitrobenzonitrile |
| IUPAC Name | 5-chloro-2-methyl-4-nitrobenzonitrile |
| InChI | InChI=1S/C8H5ClN2O2/c1-5-2-8(11(12)13)7(9)3-6(5)4-10/h2-3H,1H3 |
| InChI Key | ICPPDFBNUAGZKN-UHFFFAOYSA-N |
| MDL Number | MFCD23099965 |
| Molecular Formula | C8H5ClN2O2 |
| Molecular Weight | 196.5905 |
| SMILES | Cc1cc(c(Cl)cc1C#N)[N+]([O-])=O |
| Synonyms | 5-CHLORO-2-METHYL-4-NITROBENZONITRILE,
101495-54-9,
Benzonitrile, 5-chloro-2-methyl-4-nitro-,
ACMC-20m4jk,
SCHEMBL2403679,
CTK0G8159,
DTXSID90437169,
ICPPDFBNUAGZKN-UHFFFAOYSA-N,
ZINC38416606,
5-Chloro-4-nitro-2-methylbenzonitrile,
DA-16361,
CS-0087919,
FT-0723228,
5-chloro-2-methyl-4-nitro-benzonitrile,
CID10241799,
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| Complexity | 255 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.004g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 196.59g/mol |
| Monoisotopic Mass | 196.004g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 69.6A^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