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38695-71-5 molecular structure
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methyl 4-phenylthiophene-3-carboxylate

ChemBase ID: 75424
Molecular Formular: C12H10O2S
Molecular Mass: 218.2716
Monoisotopic Mass: 218.04015056
SMILES and InChIs

SMILES:
s1cc(c(c1)c1ccccc1)C(=O)OC
Canonical SMILES:
COC(=O)c1cscc1c1ccccc1
InChI:
InChI=1S/C12H10O2S/c1-14-12(13)11-8-15-7-10(11)9-5-3-2-4-6-9/h2-8H,1H3
InChIKey:
AJMHUFVILVTYTG-UHFFFAOYSA-N

Cite this record

CBID:75424 http://www.chembase.cn/molecule-75424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-phenylthiophene-3-carboxylate
IUPAC Traditional name
methyl 4-phenylthiophene-3-carboxylate
Synonyms
Methyl 4-phenylthiophene-3-carboxylate 97%
CAS Number
38695-71-5
MDL Number
MFCD07776986
PubChem SID
162040342
PubChem CID
26369707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 26369707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.40439  LogD (pH = 7.4) 3.40439 
Log P 3.40439  Molar Refractivity 60.3253 cm3
Polarizability 24.366247 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
48-49°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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