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Solvent red 135

CAT: 0013-GTR19250863-02Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19250863-02Size:200 mg
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Description
Solvent red 135
CAS Number
20749-68-2
Purity
98.00% (May vary between batches)
Smiles
ClC1=C2C (=O) N3C (=NC4=CC=CC5=CC=CC3=C45) C2=C (Cl) C (Cl) =C1Cl
Molecular Formula
C13H19NO2
Molecular Weight
221.29
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

C.I. Solvent Red 135
CAS Number20749-68-2
PubChem CID88680
IUPAC Name5,6,7,8-tetrachloro-2,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),4(9),5,7,10,12,14,16(20),17-nonaen-3-one
Molecular FormulaC18H6Cl4N2O
Molecular Weight408.1
XLogP5.9
Topological Polar Surface Area32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count25
Formal Charge0
Complexity628
SMILES
C1=CC2=C3C(=C1)N=C4C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)N4C3=CC=C2
InChI
InChI=1S/C18H6Cl4N2O/c19-13-11-12(14(20)16(22)15(13)21)18(25)24-9-6-2-4-7-3-1-5-8(10(7)9)23-17(11)24/h1-6H
InChIKey
UBZVRROHBDDCQY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of C.I. Solvent Red 135
CAS: 20749-68-2
CID: 88680
Formula: C18H6Cl4N2O
MW: 408.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight408.1
XLogP35.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass407.920473
Monoisotopic Mass405.923424
Topological Polar Surface Area32.7 Ų
Heavy Atom Count25
Formal Charge0
Complexity628
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