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13070-25-2 | 2,5-Cyclohexadiene-1,4-dione, 2-bromo-5-methyl-
CAS No: 13070-25-2 Catalog No: AG000UU6 MDL No:MFCD00189378
Product Description
Catalog Number:
AG000UU6
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2-bromo-5-methyl-
CAS Number:
13070-25-2
Molecular Formula:
C7H5BrO2
Molecular Weight:
201.0174
MDL Number:
MFCD00189378
IUPAC Name:
2-bromo-5-methylcyclohexa-2,5-diene-1,4-dione
InChI:
InChI=1S/C7H5BrO2/c1-4-2-7(10)5(8)3-6(4)9/h2-3H,1H3
InChI Key:
GELQQGMYSDRBHC-UHFFFAOYSA-N
SMILES:
CC1=CC(=O)C(=CC1=O)Br
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.947g/mol
Formal Charge:
0
Heavy Atom Count:
10
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
201.019g/mol
Monoisotopic Mass:
199.947g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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