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830319-98-7 | 2,5-Cyclohexadiene-1,4-dione, compd. with trifluoroacetic acid (1:2)
CAS No: 830319-98-7 Catalog No: AG005DJ9 MDL No:
Product Description
Catalog Number:
AG005DJ9
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, compd. with trifluoroacetic acid (1:2)
CAS Number:
830319-98-7
Molecular Formula:
C10H6F6O6
Molecular Weight:
336.1415
IUPAC Name:
cyclohexa-2,5-diene-1,4-dione;2,2,2-trifluoroacetic acid
InChI:
InChI=1S/C6H4O2.2C2HF3O2/c7-5-1-2-6(8)4-3-5;2*3-2(4,5)1(6)7/h1-4H;2*(H,6,7)
InChI Key:
ALTOLQIVCAHQHT-UHFFFAOYSA-N
SMILES:
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.O=C1C=CC(=O)C=C1
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.007g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
336.142g/mol
Monoisotopic Mass:
336.007g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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