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63837-11-6 molecular structure
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5-bromo-2-methyl-1,3-benzothiazole

ChemBase ID: 68458
Molecular Formular: C8H6BrNS
Molecular Mass: 228.10894
Monoisotopic Mass: 226.9404322
SMILES and InChIs

SMILES:
s1c(nc2c1ccc(c2)Br)C
Canonical SMILES:
Brc1ccc2c(c1)nc(s2)C
InChI:
InChI=1S/C8H6BrNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey:
OLQKNZNXLBILDD-UHFFFAOYSA-N

Cite this record

CBID:68458 http://www.chembase.cn/molecule-68458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-methyl-1,3-benzothiazole
IUPAC Traditional name
5-bromo-2-methyl-1,3-benzothiazole
Synonyms
5-Bromo-2-methylbenzothiazole
CAS Number
63837-11-6
MDL Number
MFCD00603096
PubChem SID
162034189
PubChem CID
3017457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3017457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0045023  LogD (pH = 7.4) 3.0052793 
Log P 3.005289  Molar Refractivity 49.1922 cm3
Polarizability 20.12658 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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