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66047-74-3 molecular structure
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4-(4-bromophenyl)-2-methyl-1,3-thiazole

ChemBase ID: 77176
Molecular Formular: C10H8BrNS
Molecular Mass: 254.14622
Monoisotopic Mass: 252.95608226
SMILES and InChIs

SMILES:
n1c(scc1c1ccc(cc1)Br)C
Canonical SMILES:
Brc1ccc(cc1)c1csc(n1)C
InChI:
InChI=1S/C10H8BrNS/c1-7-12-10(6-13-7)8-2-4-9(11)5-3-8/h2-6H,1H3
InChIKey:
OHDZDHHETRGNRY-UHFFFAOYSA-N

Cite this record

CBID:77176 http://www.chembase.cn/molecule-77176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-bromophenyl)-2-methyl-1,3-thiazole
IUPAC Traditional name
4-(4-bromophenyl)-2-methyl-1,3-thiazole
Synonyms
4-(4-bromophenyl)-2-methyl-1,3-thiazole
4-(4-Bromophenyl)-2-methyl-1,3-thiazole 97%
4-(4-Bromo-phenyl)-2-methyl-thiazole
CAS Number
66047-74-3
MDL Number
MFCD00098207
PubChem SID
162042050
PubChem CID
620138

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 620138 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.556461  LogD (pH = 7.4) 3.5569258 
Log P 3.5569317  Molar Refractivity 58.0941 cm3
Polarizability 23.51313 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
130-137°C expand Show data source
137 - 139°C expand Show data source
Hydrophobicity(logP)
3.953 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
Purity
90% 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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