| CAS Number | 101341-45-1 |
| Catalog Number | AG008VBB(AGN-PC-0OQKK9) |
| Chemical Name | METHYL 3-(4-CYANOPHENYL)-3-OXOPROPANOATE |
| IUPAC Name | methyl 3-(4-cyanophenyl)-3-oxopropanoate |
| InChI | InChI=1S/C11H9NO3/c1-15-11(14)6-10(13)9-4-2-8(7-12)3-5-9/h2-5H,6H2,1H3 |
| InChI Key | JLWWAGHOXGSRRT-UHFFFAOYSA-N |
| MDL Number | MFCD03424782 |
| Molecular Formula | C11H9NO3 |
| Molecular Weight | 203.1941 |
| SMILES | COC(CC(C1=CC=C(C#N)C=C1)=O)=O |
| Synonyms | methyl 3-(4-cyanophenyl)-3-oxopropanoate,
101341-45-1,
3-(4-Cyano-phenyl)-3-oxo-propionic acid methyl ester,
AC1MBX39,
Methyl p-Cyanobenzoylacetate,
SCHEMBL10668250,
CTK6J1663,
DTXSID90374101,
JLWWAGHOXGSRRT-UHFFFAOYSA-N,
ZINC2575882,
MFCD03424782,
AKOS017550579,
RT-019442,
CS-0061874,
4-cyano-beta-oxo-benzenepropanoic acid methyl ester,
3-(4-cyanophenyl)-3-oxo-propionic acid methyl ester,
3-(4-CYANO-PHENYL)-3-OXO-PROPIONIC ACID METHYLESTER,
ZINC02575882,
CID2757970,
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| Complexity | 294 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.197g/mol |
| Monoisotopic Mass | 203.058g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 67.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number