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81561-05-9 molecular structure
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2,6-dichloro-4-methyl-1,3-benzothiazole

ChemBase ID: 113812
Molecular Formular: C8H5Cl2NS
Molecular Mass: 218.103
Monoisotopic Mass: 216.95197553
SMILES and InChIs

SMILES:
n1c(sc2c1c(cc(c2)Cl)C)Cl
Canonical SMILES:
Clc1cc(C)c2c(c1)sc(n2)Cl
InChI:
InChI=1S/C8H5Cl2NS/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,1H3
InChIKey:
GEJWHNRJIJINEQ-UHFFFAOYSA-N

Cite this record

CBID:113812 http://www.chembase.cn/molecule-113812.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dichloro-4-methyl-1,3-benzothiazole
IUPAC Traditional name
2,6-dichloro-4-methyl-1,3-benzothiazole
Synonyms
2,6-Dichloro-4-methyl-1,3-benzothiazole
CAS Number
81561-05-9
MDL Number
MFCD04971826
PubChem SID
162100134
PubChem CID
2049875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Life Chemicals
F1910-0023 external link Add to cart Please log in.
Data Source Data ID
PubChem 2049875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.144949  LogD (pH = 7.4) 4.1449523 
Log P 4.1449523  Molar Refractivity 52.0006 cm3
Polarizability 21.25466 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
3.875 expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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