| CAS Number | 914106-36-8 |
| Catalog Number | AG006N7O(AGN-PC-0WALF2) |
| Chemical Name | Methyl 2-chloro-5-cyanobenzoate |
| IUPAC Name | methyl 2-chloro-5-cyanobenzoate |
| InChI | InChI=1S/C9H6ClNO2/c1-13-9(12)7-4-6(5-11)2-3-8(7)10/h2-4H,1H3 |
| InChI Key | RGLQGCVEXOWXEK-UHFFFAOYSA-N |
| MDL Number | MFCD13192027 |
| Molecular Formula | C9H6ClNO2 |
| Molecular Weight | 195.6024 |
| SMILES | O=C(OC)C1=CC(C#N)=CC=C1Cl |
| Synonyms | methyl 2-chloro-5-cyanobenzoate,
914106-36-8,
Benzoic acid, 2-chloro-5-cyano-, methyl ester,
2-chloro-5-cyano-benzoic acid methyl ester,
SCHEMBL1179997,
CTK3I1070,
DTXSID60586557,
RGLQGCVEXOWXEK-UHFFFAOYSA-N,
MFCD13192027,
ZINC98179425,
DA-01280,
2-Chloro-5-cyanobenzoic acid methyl ester,
AJ-140532,
CS-0046257,
FT-0710100,
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| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 195.009g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 195.602g/mol |
| Monoisotopic Mass | 195.009g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 50.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number