Ethyl 2-Cyano-3-phenylpropanoate - CAS 6731-58-4
Catalog: |
BB033243 |
Product Name: |
Ethyl 2-Cyano-3-phenylpropanoate |
CAS: |
6731-58-4 |
Synonyms: |
2-cyano-3-phenylpropanoic acid ethyl ester; ethyl 2-cyano-3-phenylpropanoate |
IUPAC Name: | ethyl 2-cyano-3-phenylpropanoate |
Description: | Ethyl 2-Cyano-3-phenylpropanoate (CAS# 6731-58-4) is a useful research chemical. |
Molecular Weight: | 203.24 |
Molecular Formula: | C12H13NO2 |
Canonical SMILES: | CCOC(=O)C(CC1=CC=CC=C1)C#N |
InChI: | InChI=1S/C12H13NO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3 |
InChI Key: | SYKQOFCBFHMCJV-UHFFFAOYSA-N |
Boiling Point: | 344.1 °C at 760 mmHg |
Density: | 1.095 g/cm3 |
LogP: | 1.93198 |
GHS Hazard Statement: | H302+H312 (100%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
AU-2016267592-A1 | Inhibitors of bacterial glycosyl transferases | 20150528 |
CA-2985494-A1 | Inhibitors of bacterial glycosyl transferases | 20150528 |
EP-3303338-A1 | Inhibitors of bacterial glycosyl transferases | 20150528 |
US-2018162862-A1 | Inhibitors of bacterial glycosyl transferases | 20150528 |
WO-2016191658-A1 | Inhibitors of bacterial glycosyl transferases | 20150528 |
Complexity: | 248 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 203.094628657 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 203.094628657 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 50.1 Å2 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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