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13788-84-6 molecular structure
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3-methyl-4-phenyl-1H-pyrazole

ChemBase ID: 35322
Molecular Formular: C10H10N2
Molecular Mass: 158.1998
Monoisotopic Mass: 158.08439833
SMILES and InChIs

SMILES:
c1(c(n[nH]c1)C)c1ccccc1
Canonical SMILES:
Cc1n[nH]cc1c1ccccc1
InChI:
InChI=1S/C10H10N2/c1-8-10(7-11-12-8)9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
InChIKey:
XTXZCNATVCIKTR-UHFFFAOYSA-N

Cite this record

CBID:35322 http://www.chembase.cn/molecule-35322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-phenyl-1H-pyrazole
IUPAC Traditional name
3-methyl-4-phenyl-1H-pyrazole
Synonyms
3-Methyl-4-phenyl-1H-pyrazole
3-Methyl-4-phenyl-1H-pyrazole
3-Methyl-4-phenyl-1H-pyrazole
3-Methyl-4-phenylpyrazole
(3-Methyl-1H-pyrazol-4-yl)benzene
3-甲基-4-苯基吡唑
CAS Number
13788-84-6
MDL Number
MFCD19686137
MFCD00051752
Beilstein Number
3330
PubChem SID
160998629
PubChem CID
139601

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.392968  H Acceptors
H Donor LogD (pH = 5.5) 2.0552406 
LogD (pH = 7.4) 2.0560155  Log P 2.0560253 
Molar Refractivity 49.4731 cm3 Polarizability 19.930096 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
120 - 122 °C expand Show data source
140-144°C expand Show data source
140-144°C expand Show data source
142-144°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Harmful/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
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
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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