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67808-66-6 molecular structure
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methyl 5-formylthiophene-3-carboxylate

ChemBase ID: 69290
Molecular Formular: C7H6O3S
Molecular Mass: 170.18574
Monoisotopic Mass: 170.00376505
SMILES and InChIs

SMILES:
c1(cc(cs1)C(=O)OC)C=O
Canonical SMILES:
COC(=O)c1csc(c1)C=O
InChI:
InChI=1S/C7H6O3S/c1-10-7(9)5-2-6(3-8)11-4-5/h2-4H,1H3
InChIKey:
GNXNZRYWBFMVHK-UHFFFAOYSA-N

Cite this record

CBID:69290 http://www.chembase.cn/molecule-69290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-formylthiophene-3-carboxylate
IUPAC Traditional name
methyl 5-formylthiophene-3-carboxylate
Synonyms
Methyl 2-formyl-4-thiophenecarboxylate
Methyl 2-formylthiophene-4-carboxylate
CAS Number
67808-66-6
MDL Number
MFCD01859945
PubChem SID
162035017
PubChem CID
818925

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 818925 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6021065  LogD (pH = 7.4) 1.6021065 
Log P 1.6021065  Molar Refractivity 41.5572 cm3
Polarizability 15.436454 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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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