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Home > Other Heterocycles > 117040-22-9
117040-22-9 | Bicyclo[2.2.2]octa-2,5-diene-2-carbonyl chloride
CAS No: 117040-22-9 Catalog No: AG000DLX MDL No:
Product Description
Catalog Number:
AG000DLX
Chemical Name:
Bicyclo[2.2.2]octa-2,5-diene-2-carbonyl chloride
CAS Number:
117040-22-9
Molecular Formula:
C9H9ClO
Molecular Weight:
168.6202
IUPAC Name:
bicyclo[2.2.2]octa-2,5-diene-2-carbonyl chloride
InChI:
InChI=1S/C9H9ClO/c10-9(11)8-5-6-1-3-7(8)4-2-6/h1,3,5-7H,2,4H2
InChI Key:
QCRKRNYHUTXCIT-UHFFFAOYSA-N
SMILES:
ClC(=O)C1=CC2CCC1C=C2
Properties
Complexity:
252
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.034g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.62g/mol
Monoisotopic Mass:
168.034g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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