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59614-94-7 molecular structure
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ethyl 4-chlorothiophene-2-carboxylate

ChemBase ID: 292488
Molecular Formular: C7H7ClO2S
Molecular Mass: 190.64728
Monoisotopic Mass: 189.98552814
SMILES and InChIs

SMILES:
CCOC(=O)c1cc(Cl)cs1
Canonical SMILES:
CCOC(=O)c1cc(cs1)Cl
InChI:
InChI=1S/C7H7ClO2S/c1-2-10-7(9)6-3-5(8)4-11-6/h3-4H,2H2,1H3
InChIKey:
PTNCQITXKARPTP-UHFFFAOYSA-N

Cite this record

CBID:292488 http://www.chembase.cn/molecule-292488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-chlorothiophene-2-carboxylate
IUPAC Traditional name
ethyl 4-chlorothiophene-2-carboxylate
Synonyms
Ethyl 4-chlorothiophene-2-carboxylate
CAS Number
59614-94-7
PubChem SID
180678019
PubChem CID
12290694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12290694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8504567  LogD (pH = 7.4) 2.8504567 
Log P 2.8504567  Molar Refractivity 44.5266 cm3
Polarizability 17.259014 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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