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67808-66-6 molecular structure
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5-formylthiophen-3-yl acetate

ChemBase ID: 296495
Molecular Formular: C7H6O3S
Molecular Mass: 170.18574
Monoisotopic Mass: 170.00376505
SMILES and InChIs

SMILES:
CC(=O)Oc1cc(sc1)C=O
Canonical SMILES:
O=Cc1scc(c1)OC(=O)C
InChI:
InChI=1S/C7H6O3S/c1-5(9)10-6-2-7(3-8)11-4-6/h2-4H,1H3
InChIKey:
VIYDGKLVZIENCE-UHFFFAOYSA-N

Cite this record

CBID:296495 http://www.chembase.cn/molecule-296495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-formylthiophen-3-yl acetate
IUPAC Traditional name
5-formylthiophen-3-yl acetate
Synonyms
2-Formylthiophene-4-carboxylic acid methyl ester
Methyl 2-formylthiophene-4-carboxylate
2-甲酸基噻吩-4-羧酸甲脂
CAS Number
67808-66-6
MDL Number
MFCD01859945
PubChem SID
180682026
PubChem CID
42553049

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 42553049 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2058905  LogD (pH = 7.4) 1.2058905 
Log P 1.2058905  Molar Refractivity 40.6643 cm3
Polarizability 15.425717 Å3 Polar Surface Area 43.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-116°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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