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1914-59-6 | 3-Butenoic acid, 2-oxo-4-phenyl-, (3E)-
CAS No: 1914-59-6 Catalog No: AG002F7Q MDL No:MFCD00196835
Product Description
Catalog Number:
AG002F7Q
Chemical Name:
3-Butenoic acid, 2-oxo-4-phenyl-, (3E)-
CAS Number:
1914-59-6
Molecular Formula:
C10H8O3
Molecular Weight:
176.1687
MDL Number:
MFCD00196835
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
SMILES:
O=C(C(=O)O)/C=C/c1ccccc1
Properties
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
Literature
| Title | Journal |
|---|---|
| Methyl 5-hy-droxy-3-phenyl-1,2-oxazolidine-5-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20120501 |
| Ethyl 2-hydr-oxy-5-oxo-4-phenyl-2,3,4,5-tetra-hydro-pyrano[3,2-c]chromene-2-carboxyl-ate. | Acta crystallographica. Section E, Structure reports online 20090801 |
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