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21083-33-0 | 2,4-Cyclohexadien-1-one, 6-carbonyl-
CAS No: 21083-33-0 Catalog No: AG002L0E MDL No:
Product Description
Catalog Number:
AG002L0E
Chemical Name:
2,4-Cyclohexadien-1-one, 6-carbonyl-
CAS Number:
21083-33-0
Molecular Formula:
C7H4O2
Molecular Weight:
120.1055
IUPAC Name:
6-(oxomethylidene)cyclohexa-2,4-dien-1-one
InChI:
InChI=1S/C7H4O2/c8-5-6-3-1-2-4-7(6)9/h1-4H
InChI Key:
MCYLBKWHWSBJCZ-UHFFFAOYSA-N
SMILES:
O=C=C1C=CC=CC1=O
Properties
Complexity:
240
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
120.021g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
120.107g/mol
Monoisotopic Mass:
120.021g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Intrinsic gas-phase reactivity of ionized 6-(oxomethylene)cyclohexa-2,4-dienone: evidence pointing to its neutral alpha-oxoketene counterpart as a proper precursor of various benzopyran-4-ones and analogues. | The Journal of organic chemistry 20070803 |
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