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2499-64-1 | Benzene, 1-ethenyl-4-ethynyl-
CAS No: 2499-64-1 Catalog No: AG002Q3X MDL No:
Product Description
Catalog Number:
AG002Q3X
Chemical Name:
Benzene, 1-ethenyl-4-ethynyl-
CAS Number:
2499-64-1
Molecular Formula:
C10H8
Molecular Weight:
128.1705
IUPAC Name:
1-ethenyl-4-ethynylbenzene
InChI:
InChI=1S/C10H8/c1-3-9-5-7-10(4-2)8-6-9/h1,4-8H,2H2
InChI Key:
GBLRMBKJBLNURW-UHFFFAOYSA-N
SMILES:
C=Cc1ccc(cc1)C#C
Properties
Complexity:
150
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 |
|---|---|
| Isomer-specific spectroscopy and conformational isomerization energetics of o-, m-, and p-ethynylstyrenes. | The journal of physical chemistry. A 20050526 |
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