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114251-99-9 | 1-Cyclobuten-3-yne
CAS No: 114251-99-9 Catalog No: AG000AXO MDL No:
Product Description
Catalog Number:
AG000AXO
Chemical Name:
1-Cyclobuten-3-yne
CAS Number:
114251-99-9
Molecular Formula:
C4H2
Molecular Weight:
50.0587
IUPAC Name:
cyclobut-1-en-3-yne
InChI:
InChI=1S/C4H2/c1-2-4-3-1/h1-2H
InChI Key:
AQXQCRKNTOEWBW-UHFFFAOYSA-N
SMILES:
C1=CC#C1
Properties
Complexity:
85.7
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
50.016g/mol
Formal Charge:
0
Heavy Atom Count:
4
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
50.06g/mol
Monoisotopic Mass:
50.016g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Strain estimates for small-ring cyclic allenes and butatrienes. | The Journal of organic chemistry 20060721 |
| Beyond the Roger Brown rearrangement: long-range atom topomerization in conjugated polyynes. | Journal of the American Chemical Society 20020605 |
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