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3,7-Dibromo-4-hydroxyquinoline

CAT: 0127-OR309323Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-OR309323Size:1 g
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CAS Number
1203579-53-6
MDL Number
MFCD13192872
Purity
=95%
Smiles
Oc1c(Br)cnc2cc(Br)ccc12

Chemical Information

3,7-Dibromoquinolin-4(1H)-one
CAS Number1203579-53-6
PubChem CID45599543
IUPAC Name3,7-dibromo-1H-quinolin-4-one
Molecular FormulaC9H5Br2NO
Molecular Weight302.95
XLogP3.1
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity264
SMILES
C1=CC2=C(C=C1Br)NC=C(C2=O)Br
InChI
InChI=1S/C9H5Br2NO/c10-5-1-2-6-8(3-5)12-4-7(11)9(6)13/h1-4H,(H,12,13)
InChIKey
FCRKTWYWSKVPGU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,7-Dibromoquinolin-4(1H)-one
CAS: 1203579-53-6
CID: 45599543
Formula: C9H5Br2NO
MW: 302.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.95
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass302.87174
Monoisotopic Mass300.87379
Topological Polar Surface Area29.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity264
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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