Methyl (E)-2-Cyano-3-phenylacrylate - CAS 14533-86-9
Catalog: |
BB009927 |
Product Name: |
Methyl (E)-2-Cyano-3-phenylacrylate |
CAS: |
14533-86-9 |
Synonyms: |
(E)-2-cyano-3-phenyl-2-propenoic acid methyl ester; methyl (E)-2-cyano-3-phenylprop-2-enoate |
IUPAC Name: | methyl (E)-2-cyano-3-phenylprop-2-enoate |
Description: | Methyl (E)-2-Cyano-3-phenylacrylate (CAS# 14533-86-9) is a useful research chemical. |
Molecular Weight: | 187.19 |
Molecular Formula: | C11H9NO2 |
Canonical SMILES: | COC(=O)C(=CC1=CC=CC=C1)C#N |
InChI: | InChI=1S/C11H9NO2/c1-14-11(13)10(8-12)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7+ |
InChI Key: | XLNFLJOWTRDNCX-JXMROGBWSA-N |
LogP: | 1.76658 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
22466421 | 20120401 | Reversible targeting of noncatalytic cysteines with chemically tuned electrophiles | Nature chemical biology |
Complexity: | 279 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 187.063328530 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 187.063328530 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 50.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.1 |
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