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114292-48-7 | Benzene, 1-ethenyl-3-ethynyl-
CAS No: 114292-48-7 Catalog No: AG000B0G MDL No:
Product Description
Catalog Number:
AG000B0G
Chemical Name:
Benzene, 1-ethenyl-3-ethynyl-
CAS Number:
114292-48-7
Molecular Formula:
C10H8
Molecular Weight:
128.1705
IUPAC Name:
1-ethenyl-3-ethynylbenzene
InChI:
InChI=1S/C10H8/c1-3-9-6-5-7-10(4-2)8-9/h1,4-8H,2H2
InChI Key:
SOCMFKKFIYSHNR-UHFFFAOYSA-N
SMILES:
C=Cc1cccc(c1)C#C
Properties
Complexity:
158
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
128.063g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
128.174g/mol
Monoisotopic Mass:
128.063g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Laser probes of conformational isomerization in flexible molecules and complexes. | The journal of physical chemistry. A 20060330 |
| Isomer-specific spectroscopy and conformational isomerization energetics of o-, m-, and p-ethynylstyrenes. | The journal of physical chemistry. A 20050526 |
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