| CAS Number | 98466-44-5 |
| Catalog Number | AG01BB8I(AGN-PC-0W89LC) |
| Chemical Name | methyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate |
| IUPAC Name | methyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate |
| InChI | InChI=1S/C12H13NO4/c1-15-10-5-4-8(6-11(10)16-2)9(7-13)12(14)17-3/h4-6,9H,1-3H3 |
| InChI Key | DUGGTIYZQSBNOY-UHFFFAOYSA-N |
| MDL Number | MFCD19322173 |
| Molecular Formula | C12H13NO4 |
| Molecular Weight | 235.2359 |
| SMILES | COC(C(C1=CC(OC)=C(OC)C=C1)C#N)=O |
| Synonyms | methyl 2-cyano-2-(3,4-dimethoxyphenyl)acetate,
98466-44-5,
SCHEMBL7036238,
DUGGTIYZQSBNOY-UHFFFAOYSA-N,
AKOS017551323,
methyl 3,4-dimethoxyphenylcyanoacetate,
BC4714568,
EN300-212995,
Cyano(3,4-dimethoxyphenyl)acetic acid methyl ester,
methyl 2-(3',4'-dimethoxyphenyl)-2-cyanoethanoate,
METHYL 2-(3,4-DIMETHOXYPHENYL)-2-CYANOACETATE,
|
| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.239g/mol |
| Monoisotopic Mass | 235.084g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 68.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number