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89330-93-8 | 2-Butenedioic acid, 2-phenyl-, dimethyl ester
CAS No: 89330-93-8 Catalog No: AG003YEK MDL No:
Product Description
Catalog Number:
AG003YEK
Chemical Name:
2-Butenedioic acid, 2-phenyl-, dimethyl ester
CAS Number:
89330-93-8
Molecular Formula:
C12H12O4
Molecular Weight:
220.2213
IUPAC Name:
dimethyl 2-phenylbut-2-enedioate
InChI:
InChI=1S/C12H12O4/c1-15-11(13)8-10(12(14)16-2)9-6-4-3-5-7-9/h3-8H,1-2H3
InChI Key:
UCAORXMJCYVKCA-UHFFFAOYSA-N
SMILES:
COC(=O)C(=CC(=O)OC)c1ccccc1
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.224g/mol
Monoisotopic Mass:
220.074g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.8
Literature
| Title | Journal |
|---|---|
| The influence of oscillations on product selectivity during the palladium-catalysed phenylacetylene oxidative carbonylation reaction. | Physical chemistry chemical physics : PCCP 20080207 |
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