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C.I. Acid red 114

CAT: 0013-GTR19345716-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19345716-01Size:50 mg
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Description
C.I. Acid Red 114 is an azo dye effectively adsorbed and removed by Bentone clay. This property makes it useful for environmental research, particularly in studying wastewater treatment and the in vitro remediation of dye-contaminated aqueous systems.
CAS Number
6459-94-5
Molecular Weight
830.81
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

C.I. Acid Red 114

C.I. Acid Red 114 can cause cancer according to The National Toxicology Program.

CAS Number6459-94-5
PubChem CID22960
IUPAC Namedisodium;7-hydroxy-8-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1,3-disulfonate
Molecular FormulaC37H28N4Na2O10S3
Molecular Weight830.8
Topological Polar Surface Area253
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Heavy Atom Count56
Formal Charge0
Complexity1620
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C(C=C(C=C3)C4=CC(=C(C=C4)N=NC5=C(C=CC6=CC(=CC(=C65)S(=O)(=O)[O-])S(=O)(=O)[O-])O)C)C.[Na+].[Na+]
InChI
InChI=1S/C37H30N4O10S3.2Na/c1-22-4-13-30(14-5-22)54(49,50)51-29-11-9-28(10-12-29)38-39-32-15-6-25(18-23(32)2)26-7-16-33(24(3)19-26)40-41-37-34(42)17-8-27-20-31(52(43,44)45)21-35(36(27)37)53(46,47)48;;/h4-21,42H,1-3H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
InChIKey
HNBQFKZSMFFZQY-UHFFFAOYSA-L
Chemical Structure
2D Structure
2D structure of C.I. Acid Red 114
CAS: 6459-94-5
CID: 22960
Formula: C37H28N4Na2O10S3
MW: 830.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight830.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count8
Exact Mass830.07629519
Monoisotopic Mass830.07629519
Topological Polar Surface Area253 Ų
Heavy Atom Count56
Formal Charge0
Complexity1620
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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