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Ciba Blue 2B (Technical Grade)

CAT: 0572-TRC-C535730-500MGSize: 500 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C535730-500MGSize:500 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2475-31-2
Hazard Statement
No Data Available
Smiles
C1=C(C=C(C2=C1C(=O)/C(=C\3/C(=O)C4=C(C(=CC(=C4)Br)Br)N3)/N2)Br)Br
Molecular Formula
C16H6Br4N2O2
Molecular Weight
577.85
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

5,5',7,7'-Tetrabromoindigo
CAS Number2475-31-2
PubChem CID17188
IUPAC Name5,7-dibromo-2-(5,7-dibromo-3-hydroxy-1H-indol-2-yl)indol-3-one
Molecular FormulaC16H6Br4N2O2
Molecular Weight577.8
XLogP5.5
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count24
Formal Charge0
Complexity574
SMILES
C1=C(C=C(C2=C1C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4Br)Br)O)Br)Br
InChI
InChI=1S/C16H6Br4N2O2/c17-5-1-7-11(9(19)3-5)21-13(15(7)23)14-16(24)8-2-6(18)4-10(20)12(8)22-14/h1-4,21,23H
InChIKey
ZLHGTHCCYUEAIK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5,5',7,7'-Tetrabromoindigo
CAS: 2475-31-2
CID: 17188
Formula: C16H6Br4N2O2
MW: 577.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight577.8
XLogP35.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass577.71218
Monoisotopic Mass573.71628
Topological Polar Surface Area65.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity574
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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