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119389-05-8 | 1,3-Isobenzofurandione, 5-(2-phenylethynyl)-
CAS No: 119389-05-8 Catalog No: AG000IO0 MDL No:MFCD10574892
Product Description
Catalog Number:
AG000IO0
Chemical Name:
1,3-Isobenzofurandione, 5-(2-phenylethynyl)-
CAS Number:
119389-05-8
Molecular Formula:
C16H8O3
Molecular Weight:
248.2329
MDL Number:
MFCD10574892
IUPAC Name:
5-(2-phenylethynyl)-2-benzofuran-1,3-dione
InChI:
InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H
InChI Key:
UPGRRPUXXWPEMV-UHFFFAOYSA-N
SMILES:
O=C1OC(=O)c2c1cc(C#Cc1ccccc1)cc2
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.047g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.237g/mol
Monoisotopic Mass:
248.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
Literature
| Title | Journal |
|---|---|
| 5-(2-Phenyl-ethyn-yl)isobenzofuran-1,3-dione. | Acta crystallographica. Section E, Structure reports online 20081101 |
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