| CAS Number | 1914-59-6 |
| Catalog Number | AG002F7Q(AGN-PC-0O6609) |
| Chemical Name | 3-Butenoic acid, 2-oxo-4-phenyl-, (3E)- |
| IUPAC Name | 2-oxo-4-phenylbut-3-enoic acid |
| InChI | InChI=1S/C10H8O3/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-7H,(H,12,13) |
| InChI Key | YQOUMBVFEWZLME-UHFFFAOYSA-N |
| MDL Number | MFCD00196835 |
| Molecular Formula | C10H8O3 |
| Molecular Weight | 176.1687 |
| SMILES | c1ccc(cc1)/C=C/C(=O)C(=O)O |
| Synonyms | 2-oxo-4-phenylbut-3-enoic acid,
3-Butenoic acid, 2-oxo-4-phenyl-, (E)-,
1914-59-6,
3-Butenoic acid, 2-oxo-4-phenyl-,
Benzalpyruvic Acid,
benzylidenepyruvic acid,
AC1L6BK4,
CTK0E1479,
CTK7F3528,
YQOUMBVFEWZLME-UHFFFAOYSA-N,
AKOS028110415,
MCULE-5360185203,
FT-0771840,
2-oxo-4-phenyl-3-butenoic acid,
NSC53200,
CID243435,
17451-19-3,
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| Complexity | 224 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 176.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 176.171g/mol |
| Monoisotopic Mass | 176.047g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number