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MFCD08060952 molecular structure
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3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-pyrazole

ChemBase ID: 40128
Molecular Formular: C11H9ClN2
Molecular Mass: 204.65556
Monoisotopic Mass: 204.04542598
SMILES and InChIs

SMILES:
n1[nH]ccc1/C=C/c1ccc(Cl)cc1
Canonical SMILES:
Clc1ccc(cc1)/C=C/c1cc[nH]n1
InChI:
InChI=1S/C11H9ClN2/c12-10-4-1-9(2-5-10)3-6-11-7-8-13-14-11/h1-8H,(H,13,14)/b6-3+
InChIKey:
SHJXJPOMWYIJSA-ZZXKWVIFSA-N

Cite this record

CBID:40128 http://www.chembase.cn/molecule-40128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-pyrazole
IUPAC Traditional name
3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-pyrazole
Synonyms
3-(4-Chlorostyryl)-1H-pyrazole
3-[2-(4-Chloroethenyl]-1H-pyrazole
3-(4-Chlorostyryl)-1H-pyrazole
(3-氯肉桂基)-1H-吡唑
MDL Number
MFCD08060952
MFCD00120939
PubChem SID
162044891
PubChem CID
5706785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.861493 
H Acceptors H Donor
LogD (pH = 5.5) 3.4547248  LogD (pH = 7.4) 3.4549735 
Log P 3.4549766  Molar Refractivity 59.5579 cm3
Polarizability 22.176151 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
138 - 140 °C expand Show data source
138-140°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
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
>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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