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157730-74-0 molecular structure
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4-(thiophen-3-yl)benzaldehyde

ChemBase ID: 41996
Molecular Formular: C11H8OS
Molecular Mass: 188.24562
Monoisotopic Mass: 188.02958588
SMILES and InChIs

SMILES:
c1(c2ccc(C=O)cc2)cscc1
Canonical SMILES:
O=Cc1ccc(cc1)c1cscc1
InChI:
InChI=1S/C11H8OS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-8H
InChIKey:
MGPZYZLJJSEFLU-UHFFFAOYSA-N

Cite this record

CBID:41996 http://www.chembase.cn/molecule-41996.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(thiophen-3-yl)benzaldehyde
IUPAC Traditional name
4-(thiophen-3-yl)benzaldehyde
Synonyms
4-(3-Thienyl)benzenecarbaldehyde
4-(Thien-3-yl)benzaldehyde
4-(3-thienyl)benzaldehyde
CAS Number
157730-74-0
MDL Number
MFCD04039151
PubChem SID
162046759
PubChem CID
3280631

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1134155  LogD (pH = 7.4) 3.1134155 
Log P 3.1134155  Molar Refractivity 54.884 cm3
Polarizability 21.844358 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98 - 100 °C expand Show data source
98-100°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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