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20461-26-1 molecular structure
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1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

ChemBase ID: 228944
Molecular Formular: C13H12ClNO
Molecular Mass: 233.69348
Monoisotopic Mass: 233.06074169
SMILES and InChIs

SMILES:
n1(c(cc(c1C)C=O)C)c1ccc(cc1)Cl
Canonical SMILES:
O=Cc1cc(n(c1C)c1ccc(cc1)Cl)C
InChI:
InChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
InChIKey:
CEMZCIWXACIVOA-UHFFFAOYSA-N

Cite this record

CBID:228944 http://www.chembase.cn/molecule-228944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
IUPAC Traditional name
1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
Synonyms
1-(4-Chloro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CAS Number
20461-26-1
MDL Number
MFCD02212595
PubChem SID
164284854
PubChem CID
2785416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01000 external link Add to cart Please log in.
Data Source Data ID
PubChem 2785416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7843  LogD (pH = 7.4) 2.7843 
Log P 2.7843  Molar Refractivity 77.4986 cm3
Polarizability 25.582657 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
123 - 125°C expand Show data source
Hydrophobicity(logP)
4.429 expand Show data source
Purity
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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