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MFCD03425711 molecular structure
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4-(2-fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

ChemBase ID: 39825
Molecular Formular: C13H10FNO2
Molecular Mass: 231.2224032
Monoisotopic Mass: 231.06955679
SMILES and InChIs

SMILES:
c1(C(=O)c2c(F)cccc2)cn(c(c1)C=O)C
Canonical SMILES:
O=Cc1cc(cn1C)C(=O)c1ccccc1F
InChI:
InChI=1S/C13H10FNO2/c1-15-7-9(6-10(15)8-16)13(17)11-4-2-3-5-12(11)14/h2-8H,1H3
InChIKey:
JJYVVGQWXOTSRS-UHFFFAOYSA-N

Cite this record

CBID:39825 http://www.chembase.cn/molecule-39825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
4-(2-fluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
Synonyms
4-(2-Fluorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
4-(2-Fluorobenzoyl)-1-methylpyrrole-2-carboxaldehyde
MDL Number
MFCD03425711
PubChem SID
161003132
PubChem CID
2782956

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782956 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5113645  LogD (pH = 7.4) 2.5113645 
Log P 2.5113645  Molar Refractivity 62.9669 cm3
Polarizability 23.02885 Å3 Polar Surface Area 39.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
122 - 123 °C expand Show data source
122-123°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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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