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298694-30-1 molecular structure
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4-bromo-2-methyl-1,3-thiazole

ChemBase ID: 92112
Molecular Formular: C4H4BrNS
Molecular Mass: 178.05026
Monoisotopic Mass: 176.92478213
SMILES and InChIs

SMILES:
n1c(scc1Br)C
Canonical SMILES:
Brc1csc(n1)C
InChI:
InChI=1S/C4H4BrNS/c1-3-6-4(5)2-7-3/h2H,1H3
InChIKey:
LYRXILTUZBBMNS-UHFFFAOYSA-N

Cite this record

CBID:92112 http://www.chembase.cn/molecule-92112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-methyl-1,3-thiazole
IUPAC Traditional name
4-bromo-2-methyl-1,3-thiazole
Synonyms
4-Bromo-2-methylthiazole
4-Bromo-2-methyl-1,3-thiazole
CAS Number
298694-30-1
MDL Number
MFCD06409945
PubChem SID
162078810
PubChem CID
2763186

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763186 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7293348  LogD (pH = 7.4) 1.7293774 
Log P 1.729378  Molar Refractivity 34.1721 cm3
Polarizability 12.94885 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/Keep Cold expand Show data source
Purity
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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