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110545-67-0 molecular structure
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methyl 4-bromo-3-methoxythiophene-2-carboxylate

ChemBase ID: 91909
Molecular Formular: C7H7BrO3S
Molecular Mass: 251.09768
Monoisotopic Mass: 249.92992708
SMILES and InChIs

SMILES:
s1cc(c(c1C(=O)OC)OC)Br
Canonical SMILES:
COC(=O)c1scc(c1OC)Br
InChI:
InChI=1S/C7H7BrO3S/c1-10-5-4(8)3-12-6(5)7(9)11-2/h3H,1-2H3
InChIKey:
AAUKODCGPDBXCN-UHFFFAOYSA-N

Cite this record

CBID:91909 http://www.chembase.cn/molecule-91909.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-bromo-3-methoxythiophene-2-carboxylate
IUPAC Traditional name
methyl 4-bromo-3-methoxythiophene-2-carboxylate
Synonyms
4-Bromo-3-methoxy-2-(methoxycarbonyl)thiophene
Methyl 4-bromo-3-methoxythiophene-2-carboxylate 98%
methyl 4-bromo-3-methoxythiophene-2-carboxylate
CAS Number
110545-67-0
MDL Number
MFCD00173933
PubChem SID
162078607
PubChem CID
2736824

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736824 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5006855  LogD (pH = 7.4) 2.5006855 
Log P 2.5006855  Molar Refractivity 49.0592 cm3
Polarizability 19.07177 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
75-77°C expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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