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129746-42-5 molecular structure
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3-(thiophen-3-yl)benzaldehyde

ChemBase ID: 91765
Molecular Formular: C11H8OS
Molecular Mass: 188.24562
Monoisotopic Mass: 188.02958588
SMILES and InChIs

SMILES:
s1cc(c2cc(ccc2)C=O)cc1
Canonical SMILES:
O=Cc1cccc(c1)c1cscc1
InChI:
InChI=1S/C11H8OS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-8H
InChIKey:
HOQKGZHXQLZFBT-UHFFFAOYSA-N

Cite this record

CBID:91765 http://www.chembase.cn/molecule-91765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(thiophen-3-yl)benzaldehyde
IUPAC Traditional name
3-(thiophen-3-yl)benzaldehyde
Synonyms
3-(Thien-3-yl)benzaldehyde
3-thien-3-ylbenzaldehyde
3-(Thiophen-3-yl)benzaldehyde
CAS Number
129746-42-5
MDL Number
MFCD04039150
PubChem SID
162078464
PubChem CID
4547526

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4547526 external link

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 21.843287 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source
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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