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13304-12-6 | 2,5-Cyclohexadien-1-one, 4,4-diphenyl-
CAS No: 13304-12-6 Catalog No: AG0011K7 MDL No:
Product Description
Catalog Number:
AG0011K7
Chemical Name:
2,5-Cyclohexadien-1-one, 4,4-diphenyl-
CAS Number:
13304-12-6
Molecular Formula:
C18H14O
Molecular Weight:
246.3032
IUPAC Name:
4,4-diphenylcyclohexa-2,5-dien-1-one
InChI:
InChI=1S/C18H14O/c19-17-11-13-18(14-12-17,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14H
InChI Key:
JUOUFRXTZODGAN-UHFFFAOYSA-N
SMILES:
O=C1C=CC(C=C1)(c1ccccc1)c1ccccc1
NSC Number:
167348
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.104g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.309g/mol
Monoisotopic Mass:
246.104g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| Conformational polymorphism in organic crystals. | Accounts of chemical research 20080501 |
| Conformational, concomitant polymorphs of 4,4-diphenyl-2,5-cyclohexadienone: conformation and lattice energy compensation in the kinetic and thermodynamic forms. | Chemistry (Weinheim an der Bergstrasse, Germany) 20060503 |
| 4,4-Diphenyl-2,5-cyclohexadienone: four polymorphs and nineteen crystallographically independent molecular conformations. | Angewandte Chemie (International ed. in English) 20021018 |
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