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100421-52-1 molecular structure
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methyl 3-fluorothiophene-2-carboxylate

ChemBase ID: 117766
Molecular Formular: C6H5FO2S
Molecular Mass: 160.1661032
Monoisotopic Mass: 159.99942862
SMILES and InChIs

SMILES:
c1(c(ccs1)F)C(=O)OC
Canonical SMILES:
COC(=O)c1sccc1F
InChI:
InChI=1S/C6H5FO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKey:
UKIUEFZYSXIGPY-UHFFFAOYSA-N

Cite this record

CBID:117766 http://www.chembase.cn/molecule-117766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-fluorothiophene-2-carboxylate
IUPAC Traditional name
methyl 3-fluorothiophene-2-carboxylate
Synonyms
methyl 3-fluorothiophene-2-carboxylate
Methyl 3-fluoro-2-thiophenecarboxylate 3-Fluoro-2-thiophenecarboxylic acid methyl ester
CAS Number
100421-52-1
MDL Number
MFCD16606491
PubChem SID
162090017
PubChem CID
10583081

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10583081 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0323062  LogD (pH = 7.4) 2.0323062 
Log P 2.0323062  Molar Refractivity 35.1896 cm3
Polarizability 13.288808 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.259 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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