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132407-65-9 molecular structure
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1-(2-fluorophenyl)-1H-pyrrole-2-carbaldehyde

ChemBase ID: 16095
Molecular Formular: C11H8FNO
Molecular Mass: 189.1857232
Monoisotopic Mass: 189.0589921
SMILES and InChIs

SMILES:
n1(c2c(F)cccc2)c(ccc1)C=O
Canonical SMILES:
O=Cc1cccn1c1ccccc1F
InChI:
InChI=1S/C11H8FNO/c12-10-5-1-2-6-11(10)13-7-3-4-9(13)8-14/h1-8H
InChIKey:
OZPMLPOKUHSRIC-UHFFFAOYSA-N

Cite this record

CBID:16095 http://www.chembase.cn/molecule-16095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-fluorophenyl)-1H-pyrrole-2-carbaldehyde
IUPAC Traditional name
1-(2-fluorophenyl)pyrrole-2-carbaldehyde
Synonyms
1-(2-Fluorophenyl)-1H-pyrrole-2-carboxaldehyde
1-(2-Fluorophenyl)-1H-pyrrole-2-carbaldehyde
1-(2-Fluorophenyl)pyrrole-2-carboxaldehyde 95%
1-(2-氟苯基)1H-吡咯-2-甲醛
CAS Number
132407-65-9
MDL Number
MFCD01443629
PubChem SID
160979402
PubChem CID
1489915

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.7099698  LogD (pH = 7.4) 2.7099698 
Log P 2.7099698  Molar Refractivity 62.4883 cm3
Polarizability 19.861078 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
123 - 125 °C expand Show data source
123-125°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
>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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