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174629-79-9 | 1,3-Isobenzofurandione, (2-phenylethynyl)-
CAS No: 174629-79-9 Catalog No: AG001ZT5 MDL No:
Product Description
Catalog Number:
AG001ZT5
Chemical Name:
1,3-Isobenzofurandione, (2-phenylethynyl)-
CAS Number:
174629-79-9
Molecular Formula:
C16H8O3
Molecular Weight:
248.2329
IUPAC Name:
4-(2-phenylethynyl)-2-benzofuran-1,3-dione
InChI:
InChI=1S/C16H8O3/c17-15-13-8-4-7-12(14(13)16(18)19-15)10-9-11-5-2-1-3-6-11/h1-8H
InChI Key:
AXMANIZPMQZKTG-UHFFFAOYSA-N
SMILES:
O=C1OC(=O)c2c1c(ccc2)C#Cc1ccccc1
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
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