| CAS Number | 1138220-75-3 |
| Catalog Number | AG00IUWA(AGN-PC-0WB0RA) |
| Chemical Name | Methyl 2-cyano-5-methoxy-4-methylbenzoate |
| IUPAC Name | methyl 2-cyano-5-methoxy-4-methylbenzoate |
| InChI | InChI=1S/C11H11NO3/c1-7-4-8(6-12)9(11(13)15-3)5-10(7)14-2/h4-5H,1-3H3 |
| InChI Key | RKAGQNNBFLRZRZ-UHFFFAOYSA-N |
| MDL Number | MFCD20921584 |
| Molecular Formula | C11H11NO3 |
| Molecular Weight | 205.2099 |
| SMILES | O=C(OC)C1(=C(C#N)C=C(C)C(=C1)OC) |
| Synonyms | methyl 2-cyano-5-methoxy-4-methylbenzoate,
1138220-75-3,
KS-000027IZ,
ZX-RL003254,
MFCD20921584,
ZINC71789009,
AKOS015991517,
LF-0018,
MCULE-7967071893,
RP11947,
OR303962,
2-Cyano-4-methyl-5-methoxybenzoic acid methyl ester,
|
| Complexity | 281 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 205.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.213g/mol |
| Monoisotopic Mass | 205.074g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 59.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number