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871673-11-9 molecular structure
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ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate

ChemBase ID: 54713
Molecular Formular: C12H10BrNO2S
Molecular Mass: 312.1823
Monoisotopic Mass: 310.96156157
SMILES and InChIs

SMILES:
n1c(scc1c1cc(Br)ccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1scc(n1)c1cccc(c1)Br
InChI:
InChI=1S/C12H10BrNO2S/c1-2-16-12(15)11-14-10(7-17-11)8-4-3-5-9(13)6-8/h3-7H,2H2,1H3
InChIKey:
NQWDLNQDIXUKNF-UHFFFAOYSA-N

Cite this record

CBID:54713 http://www.chembase.cn/molecule-54713.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate
IUPAC Traditional name
ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate
Synonyms
Ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate
4-(3-Bromophenyl)-2-(ethoxycarbonyl)-1,3-thiazole
Ethyl 4-(3-bromophenyl)-1,3-thiazole-2-carboxylate 95+%
CAS Number
871673-11-9
MDL Number
MFCD06797357
PubChem SID
162059476
PubChem CID
8098247

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.9716966  LogD (pH = 7.4) 3.9716966 
Log P 3.9716966  Molar Refractivity 69.9045 cm3
Polarizability 28.124853 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98 - 100 °C expand Show data source
98-100°C expand Show data source
Storage Warning
Harmful/Light Sensitive/Keep Cold 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
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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