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123520-73-0 | 2,5-Cyclohexadien-1-one, 2,6-dibromo-4-[(3-bromo-4-hydroxyphenyl)imino]-, sodium salt (1:1)
CAS No: 123520-73-0 Catalog No: AG000KQD MDL No:
Product Description
Catalog Number:
AG000KQD
Chemical Name:
2,5-Cyclohexadien-1-one, 2,6-dibromo-4-[(3-bromo-4-hydroxyphenyl)imino]-, sodium salt (1:1)
CAS Number:
123520-73-0
Molecular Formula:
C12H6Br3NNaO2
Molecular Weight:
458.8833
IUPAC Name:
sodium;2-bromo-4-[(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)amino]phenolate
InChI:
InChI=1S/C12H6Br3NO2.Na/c13-8-3-6(1-2-11(8)17)16-7-4-9(14)12(18)10(15)5-7;/h1-5,17H;/q;+1/p-1
InChI Key:
HNPUZWCYQDQTKJ-UHFFFAOYSA-M
SMILES:
O=C1C(=CC(=Nc2ccc(c(c2)Br)O)C=C1Br)Br.[Na]
Properties
Complexity:
438
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
456.775g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
457.879g/mol
Monoisotopic Mass:
454.777g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
52.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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