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423768-41-6 molecular structure
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1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde

ChemBase ID: 95956
Molecular Formular: C11H9FN2O
Molecular Mass: 204.2003632
Monoisotopic Mass: 204.06989114
SMILES and InChIs

SMILES:
n1(c2ccc(cc2)F)ncc(c1C)C=O
Canonical SMILES:
O=Cc1cnn(c1C)c1ccc(cc1)F
InChI:
InChI=1S/C11H9FN2O/c1-8-9(7-15)6-13-14(8)11-4-2-10(12)3-5-11/h2-7H,1H3
InChIKey:
XFVNWAPZODECJD-UHFFFAOYSA-N

Cite this record

CBID:95956 http://www.chembase.cn/molecule-95956.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
IUPAC Traditional name
1-(4-fluorophenyl)-5-methylpyrazole-4-carbaldehyde
Synonyms
1-(4-fluorophenyl)-5-methyl-1H-pyrazole-4-carbaldehyde
1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxaldehyde
1-(4-Fluorophenyl)-5-methyl-1H-pyrazole-4-carboxaldehyde
CAS Number
423768-41-6
MDL Number
MFCD03407349
PubChem SID
162082605
PubChem CID
2780707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2780707 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1137993  LogD (pH = 7.4) 2.1138296 
Log P 2.1138299  Molar Refractivity 56.3698 cm3
Polarizability 20.730297 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-117 °C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
38 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H9FN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 732524 external link
Packaging
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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