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22106-37-2 molecular structure
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1-[4-(1H-pyrrol-1-yl)phenyl]ethan-1-one

ChemBase ID: 27423
Molecular Formular: C12H11NO
Molecular Mass: 185.22184
Monoisotopic Mass: 185.08406398
SMILES and InChIs

SMILES:
n1(c2ccc(C(=O)C)cc2)cccc1
Canonical SMILES:
CC(=O)c1ccc(cc1)n1cccc1
InChI:
InChI=1S/C12H11NO/c1-10(14)11-4-6-12(7-5-11)13-8-2-3-9-13/h2-9H,1H3
InChIKey:
DXDGPUOOPJCGOL-UHFFFAOYSA-N

Cite this record

CBID:27423 http://www.chembase.cn/molecule-27423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(1H-pyrrol-1-yl)phenyl]ethan-1-one
IUPAC Traditional name
1-[4-(pyrrol-1-yl)phenyl]ethanone
Synonyms
1-[4-(1H-Pyrrol-1-yl)phenyl]-1-ethanone
1-[4-(1H-pyrrol-1-yl)phenyl]ethanone
CAS Number
22106-37-2
MDL Number
MFCD02572018
PubChem SID
160990730
PubChem CID
603839

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 603839 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.522556  H Acceptors
H Donor LogD (pH = 5.5) 1.8703 
LogD (pH = 7.4) 1.8703  Log P 1.8703 
Molar Refractivity 66.2132 cm3 Polarizability 22.08024 Å3
Polar Surface Area 22.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119 - 120 °C expand Show data source
Partition Coefficient
2.738 expand Show data source
Storage Warning
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
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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