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408328-13-2 molecular structure
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2,6-dibromo-1,3-benzothiazole

ChemBase ID: 68141
Molecular Formular: C7H3Br2NS
Molecular Mass: 292.97842
Monoisotopic Mass: 290.8352941
SMILES and InChIs

SMILES:
s1c(nc2c1cc(cc2)Br)Br
Canonical SMILES:
Brc1ccc2c(c1)sc(n2)Br
InChI:
InChI=1S/C7H3Br2NS/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H
InChIKey:
LQVHXPZEBKDACR-UHFFFAOYSA-N

Cite this record

CBID:68141 http://www.chembase.cn/molecule-68141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dibromo-1,3-benzothiazole
IUPAC Traditional name
2,6-dibromo-1,3-benzothiazole
Synonyms
2,6-Dibromobenzothiazole
CAS Number
408328-13-2
MDL Number
MFCD07783783
PubChem SID
162033873
PubChem CID
24728904

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24728904 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9462895  LogD (pH = 7.4) 3.9462914 
Log P 3.9462914  Molar Refractivity 52.3763 cm3
Polarizability 21.507114 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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