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113683-19-5 | 1,4-Naphthalenedione, 3-bromo-5-hydroxy-2-methyl-
CAS No: 113683-19-5 Catalog No: AG0009AT MDL No:
Product Description
Catalog Number:
AG0009AT
Chemical Name:
1,4-Naphthalenedione, 3-bromo-5-hydroxy-2-methyl-
CAS Number:
113683-19-5
Molecular Formula:
C11H7BrO3
Molecular Weight:
267.0755
IUPAC Name:
3-bromo-5-hydroxy-2-methylnaphthalene-1,4-dione
InChI:
InChI=1S/C11H7BrO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3
InChI Key:
NIQBOMVXAMPKNW-UHFFFAOYSA-N
SMILES:
CC1=C(Br)C(=O)c2c(C1=O)cccc2O
NSC Number:
621605
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
265.958g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
267.078g/mol
Monoisotopic Mass:
265.958g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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