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2941-48-2 molecular structure
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2,5-dichloro-1,3-benzothiazole

ChemBase ID: 68011
Molecular Formular: C7H3Cl2NS
Molecular Mass: 204.07642
Monoisotopic Mass: 202.93632546
SMILES and InChIs

SMILES:
s1c(nc2c1ccc(c2)Cl)Cl
Canonical SMILES:
Clc1ccc2c(c1)nc(s2)Cl
InChI:
InChI=1S/C7H3Cl2NS/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H
InChIKey:
LHUHAARPMJISMM-UHFFFAOYSA-N

Cite this record

CBID:68011 http://www.chembase.cn/molecule-68011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dichloro-1,3-benzothiazole
IUPAC Traditional name
2,5-dichloro-1,3-benzothiazole
Synonyms
2,5-Dichlorobenzothiazole
CAS Number
2941-48-2
MDL Number
MFCD00044024
PubChem SID
162033743
PubChem CID
13314816

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6315296  LogD (pH = 7.4) 3.6315308 
Log P 3.6315308  Molar Refractivity 46.9594 cm3
Polarizability 19.50209 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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