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84568-08-1 | 2,5-Cyclohexadiene-1,4-dione, 5-bromo-2-methoxy-3-methyl-
CAS No: 84568-08-1 Catalog No: AG004UPU MDL No:
Product Description
Catalog Number:
AG004UPU
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 5-bromo-2-methoxy-3-methyl-
CAS Number:
84568-08-1
Molecular Formula:
C8H7BrO3
Molecular Weight:
231.0434
IUPAC Name:
5-bromo-2-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C8H7BrO3/c1-4-7(11)5(9)3-6(10)8(4)12-2/h3H,1-2H3
InChI Key:
FDFNJXMLPGGDSZ-UHFFFAOYSA-N
SMILES:
COC1=C(C)C(=O)C(=CC1=O)Br
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.958g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
231.045g/mol
Monoisotopic Mass:
229.958g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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