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108499-32-7 molecular structure
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methyl 5-(bromomethyl)thiophene-2-carboxylate

ChemBase ID: 33644
Molecular Formular: C7H7BrO2S
Molecular Mass: 235.09828
Monoisotopic Mass: 233.93501246
SMILES and InChIs

SMILES:
c1(sc(cc1)CBr)C(=O)OC
Canonical SMILES:
COC(=O)c1ccc(s1)CBr
InChI:
InChI=1S/C7H7BrO2S/c1-10-7(9)6-3-2-5(4-8)11-6/h2-3H,4H2,1H3
InChIKey:
GFOPHLFSDVVYGB-UHFFFAOYSA-N

Cite this record

CBID:33644 http://www.chembase.cn/molecule-33644.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(bromomethyl)thiophene-2-carboxylate
IUPAC Traditional name
methyl 5-(bromomethyl)thiophene-2-carboxylate
Synonyms
Methyl 5-(bromomethyl)thiophene-2-carboxylate
CAS Number
108499-32-7
MDL Number
MFCD09834150
PubChem SID
160996951
PubChem CID
11424851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11424851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.794781  LogD (pH = 7.4) 2.794781 
Log P 2.794781  Molar Refractivity 47.6077 cm3
Polarizability 18.203201 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
36 - 38°C expand Show data source
Hydrophobicity(logP)
2.615 expand Show data source
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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