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89745-97-1 | 2,5-Cyclohexadien-1-one, 2-chloro-4-(2,4,6-cycloheptatrien-1-ylidene)-
CAS No: 89745-97-1 Catalog No: AG00411K MDL No:
Product Description
Catalog Number:
AG00411K
Chemical Name:
2,5-Cyclohexadien-1-one, 2-chloro-4-(2,4,6-cycloheptatrien-1-ylidene)-
CAS Number:
89745-97-1
Molecular Formula:
C13H9ClO
Molecular Weight:
216.6630
IUPAC Name:
2-chloro-4-cyclohepta-2,4,6-trien-1-ylidenecyclohexa-2,5-dien-1-one
InChI:
InChI=1S/C13H9ClO/c14-12-9-11(7-8-13(12)15)10-5-3-1-2-4-6-10/h1-9H
InChI Key:
CLTWBYISAUBAGU-UHFFFAOYSA-N
SMILES:
O=C1C=CC(=C2C=CC=CC=C2)C=C1Cl
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.034g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
216.664g/mol
Monoisotopic Mass:
216.034g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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