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3622-38-6 molecular structure
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2-chloro-5-nitro-1,3-benzothiazole

ChemBase ID: 287590
Molecular Formular: C7H3ClN2O2S
Molecular Mass: 214.62892
Monoisotopic Mass: 213.96037603
SMILES and InChIs

SMILES:
O=[N+](c1ccc2sc(Cl)nc2c1)[O-]
Canonical SMILES:
Clc1sc2c(n1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C7H3ClN2O2S/c8-7-9-5-3-4(10(11)12)1-2-6(5)13-7/h1-3H
InChIKey:
BSHJRTMGKFPQGZ-UHFFFAOYSA-N

Cite this record

CBID:287590 http://www.chembase.cn/molecule-287590.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-5-nitro-1,3-benzothiazole
IUPAC Traditional name
2-chloro-5-nitro-1,3-benzothiazole
Synonyms
2-Chloro-5-nitrobenzothiazole
CAS Number
3622-38-6
PubChem SID
180673121
PubChem CID
11413249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11413249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9674702  LogD (pH = 7.4) 2.9674702 
Log P 2.9674702  Molar Refractivity 48.4751 cm3
Polarizability 19.561056 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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