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100648-13-3 molecular structure
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5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfinyl-1H-1,3-benzodiazole

ChemBase ID: 157697
Molecular Formular: C14H9Cl3N2O2S
Molecular Mass: 375.65746
Monoisotopic Mass: 373.94503158
SMILES and InChIs

SMILES:
CS(=O)c1[nH]c2cc(c(cc2n1)Cl)Oc1cccc(c1Cl)Cl
Canonical SMILES:
Clc1cc2nc([nH]c2cc1Oc1cccc(c1Cl)Cl)S(=O)C
InChI:
InChI=1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
InChIKey:
GABQPFWIQFRJSE-UHFFFAOYSA-N

Cite this record

CBID:157697 http://www.chembase.cn/molecule-157697.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfinyl-1H-1,3-benzodiazole
IUPAC Traditional name
5-chloro-6-(2,3-dichlorophenoxy)-2-methanesulfinyl-1H-1,3-benzodiazole
Synonyms
5-Chloro-6-(2,3-dichlorophenoxy)-2-(methylsulfinyl)-1H-benzimidazole
Triclabendazole sulfoxide
CAS Number
100648-13-3
MDL Number
MFCD09038493
Beilstein Number
5829656
PubChem SID
162251834
PubChem CID
127657

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
35391 external link Add to cart Please log in.
Data Source Data ID
PubChem 127657 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.222332  H Acceptors
H Donor LogD (pH = 5.5) 3.9894905 
LogD (pH = 7.4) 3.9839005  Log P 3.98959 
Molar Refractivity 89.4586 cm3 Polarizability 36.153942 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Hazard statements
H413 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C14H9Cl3N2O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 35391 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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