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Home > Nitro Compounds > 98751-34-9
98751-34-9 | Benzene, 1,3-dinitro-2-(phenylethynyl)-
CAS No: 98751-34-9 Catalog No: AG005TZL MDL No:
Product Description
Catalog Number:
AG005TZL
Chemical Name:
Benzene, 1,3-dinitro-2-(phenylethynyl)-
CAS Number:
98751-34-9
Molecular Formula:
C14H8N2O4
Molecular Weight:
268.2243
IUPAC Name:
1,3-dinitro-2-(2-phenylethynyl)benzene
InChI:
InChI=1S/C14H8N2O4/c17-15(18)13-7-4-8-14(16(19)20)12(13)10-9-11-5-2-1-3-6-11/h1-8H
InChI Key:
WLUULJIZMOPQOI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1C#Cc1ccccc1)[N+](=O)[O-]
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.048g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.228g/mol
Monoisotopic Mass:
268.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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