Ethyl 4-cyanobenzoylformate - CAS 302912-31-8
Catalog: |
BB020530 |
Product Name: |
Ethyl 4-cyanobenzoylformate |
CAS: |
302912-31-8 |
Synonyms: |
ethyl 2-(4-cyanophenyl)-2-oxoacetate |
IUPAC Name: | ethyl 2-(4-cyanophenyl)-2-oxoacetate |
Description: | Ethyl 4-cyanobenzoylformate (CAS# 302912-31-8) is a useful research chemical. |
Molecular Weight: | 203.19 |
Molecular Formula: | C11H9NO3 |
Canonical SMILES: | CCOC(=O)C(=O)C1=CC=C(C=C1)C#N |
InChI: | InChI=1S/C11H9NO3/c1-2-15-11(14)10(13)9-5-3-8(7-12)4-6-9/h3-6H,2H2,1H3 |
InChI Key: | MGBZXMQPYAYPIQ-UHFFFAOYSA-N |
Boiling Point: | 350.3 ℃ at 760 mmHg |
Density: | 1.22 g/cm3 |
Appearance: | Liquid |
MDL: | MFCD01319614 |
LogP: | 1.30408 |
Publication Number | Title | Priority Date |
EP-3630783-A1 | Penicillin-binding protein inhibitors | 20170526 |
US-2020102331-A1 | Penicillin-binding protein inhibitors | 20170526 |
WO-2018218154-A1 | Penicillin-binding protein inhibitors | 20170526 |
AU-2016349662-A1 | Substituted oxadiazoles for combating phytopathogenic fungi | 20151105 |
EP-3370524-A1 | Substituted oxadiazoles for combating phytopathogenic fungi | 20151105 |
PMID | Publication Date | Title | Journal |
19077192 | 20081210 | Whole-cell bioreduction of aromatic alpha-keto esters using Candida tenuis xylose reductase and Candida boidinii formate dehydrogenase co-expressed in Escherichia coli | Microbial cell factories |
Complexity: | 294 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 203.058243149 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 203.058243149 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 67.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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