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2516-37-2 molecular structure
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2-bromo-6-nitro-1,3-benzothiazole

ChemBase ID: 44352
Molecular Formular: C7H3BrN2O2S
Molecular Mass: 259.07992
Monoisotopic Mass: 257.90986035
SMILES and InChIs

SMILES:
c1c(cc2c(c1)nc(s2)Br)[N+](=O)[O-]
Canonical SMILES:
Brc1nc2c(s1)cc(cc2)[N+](=O)[O-]
InChI:
InChI=1S/C7H3BrN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
InChIKey:
OEDLGBGVVRSXGG-UHFFFAOYSA-N

Cite this record

CBID:44352 http://www.chembase.cn/molecule-44352.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-6-nitro-1,3-benzothiazole
IUPAC Traditional name
2-bromo-6-nitro-1,3-benzothiazole
Synonyms
2-Bromo-6-nitro-1,3-benzothiazole
2-Bromo-6-nitrobenzothiazole
CAS Number
2516-37-2
MDL Number
MFCD07783787
PubChem SID
162049115
PubChem CID
11623040

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1175227  LogD (pH = 7.4) 3.117523 
Log P 3.117523  Molar Refractivity 51.074 cm3
Polarizability 20.55951 Å3 Polar Surface Area 56.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201 - 203°C expand Show data source
206 - 207 °C expand Show data source
206-207°C expand Show data source
Hydrophobicity(logP)
2.806 expand Show data source
Storage Warning
IRRITANT expand Show data source
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
95% expand Show data source
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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