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1145-01-3 molecular structure
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3,5-diphenyl-1H-pyrazole

ChemBase ID: 141873
Molecular Formular: C15H12N2
Molecular Mass: 220.26918
Monoisotopic Mass: 220.10004839
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc(n[nH]1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)c1[nH]nc(c1)c1ccccc1
InChI:
InChI=1S/C15H12N2/c1-3-7-12(8-4-1)14-11-15(17-16-14)13-9-5-2-6-10-13/h1-11H,(H,16,17)
InChIKey:
JXHKUYQCEJILEI-UHFFFAOYSA-N

Cite this record

CBID:141873 http://www.chembase.cn/molecule-141873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-diphenyl-1H-pyrazole
IUPAC Traditional name
3,5-diphenyl-1H-pyrazole
Synonyms
3,5-Diphenylpyrazole
3,5-Diphenyl-1H-pyrazole
3,5-二苯基吡唑
3,5-二苯基-1H-吡唑
CAS Number
1145-01-3
EC Number
214-543-8
MDL Number
MFCD00039675
Beilstein Number
158264
PubChem SID
162236106
24881698
PubChem CID
70840

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70840 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.5999775  H Acceptors
H Donor LogD (pH = 5.5) 3.8775814 
LogD (pH = 7.4) 3.87773  Log P 3.877732 
Molar Refractivity 69.5233 cm3 Polarizability 29.283337 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)
Melting Point
199-203 °C(lit.) expand Show data source
199-204°C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335-H413 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C15H12N2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 597481 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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