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124869-33-6 | 1,2,4-Cyclohexatriene
CAS No: 124869-33-6 Catalog No: AG000MTL MDL No:
Product Description
Catalog Number:
AG000MTL
Chemical Name:
1,2,4-Cyclohexatriene
CAS Number:
124869-33-6
Molecular Formula:
C6H6
Molecular Weight:
78.1118
IUPAC Name:
cyclohexa-1,2,4-triene
InChI:
InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-3,6H,4H2
InChI Key:
QJJOAYUATFWLKY-UHFFFAOYSA-N
SMILES:
C1=CC=C=CC1
Properties
Complexity:
112
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
78.047g/mol
Formal Charge:
0
Heavy Atom Count:
6
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
78.114g/mol
Monoisotopic Mass:
78.047g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Strain estimates for small-ring cyclic allenes and butatrienes. | The Journal of organic chemistry 20060721 |
| Preparation and characterization of an isometallabenzene with the structure of a 1,2,4-cyclohexatriene. | Journal of the American Chemical Society 20040225 |
| Cyclic allene intermediates in intramolecular dehydro Diels-Alder reactions: labeling and theoretical cycloaromatization studies. | The Journal of organic chemistry 20030307 |
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