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Dichlobentiazox

CAT: 0572-TRC-D434403-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D434403-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
957144-77-3
Synonyms
3-[(3,4-Dichloro-5-isothiazolyl)methoxy]-1,2-benzisothiazole 1,1-dioxide;
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
Clc1nsc(COC2=NS(=O)(=O)c3ccccc23)c1Cl
Molecular Formula
C11 H6 Cl2 N2 O3 S2
Molecular Weight
349.21
InChI
InChI=1S/C11H6Cl2N2O3S2/c12-9-7(19-14-10(9)13)5-18-11-6-3-1-2-4-8(6)20(16,17)15-11/h1-4H,5H2
Additionnal Information
IUPAC name: 3-[(3,4-dichloroisothiazol-5-yl)methoxy]-1,2-benzothiazole 1,1-dioxide
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dichlobentiazox
CAS Number957144-77-3
PubChem CID17756624
IUPAC Name3-[(3,4-dichloro-1,2-thiazol-5-yl)methoxy]-1,2-benzothiazole 1,1-dioxide
Molecular FormulaC11H6Cl2N2O3S2
Molecular Weight349.2
XLogP2.9
Topological Polar Surface Area105
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count20
Formal Charge0
Complexity508
SMILES
C1=CC=C2C(=C1)C(=NS2(=O)=O)OCC3=C(C(=NS3)Cl)Cl
InChI
InChI=1S/C11H6Cl2N2O3S2/c12-9-7(19-14-10(9)13)5-18-11-6-3-1-2-4-8(6)20(16,17)15-11/h1-4H,5H2
InChIKey
CUTZZBQQGUIEGT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dichlobentiazox
CAS: 957144-77-3
CID: 17756624
Formula: C11H6Cl2N2O3S2
MW: 349.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.2
XLogP32.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass347.9196898
Monoisotopic Mass347.9196898
Topological Polar Surface Area105 Ų
Heavy Atom Count20
Formal Charge0
Complexity508
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

Alternative Products

CatalogName
HNB14477Dichlobentiazox

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