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25699-83-6 molecular structure
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4-(1H-pyrazol-3-yl)benzonitrile

ChemBase ID: 29835
Molecular Formular: C10H7N3
Molecular Mass: 169.18268
Monoisotopic Mass: 169.06399724
SMILES and InChIs

SMILES:
C(#N)c1ccc(cc1)c1n[nH]cc1
Canonical SMILES:
N#Cc1ccc(cc1)c1n[nH]cc1
InChI:
InChI=1S/C10H7N3/c11-7-8-1-3-9(4-2-8)10-5-6-12-13-10/h1-6H,(H,12,13)
InChIKey:
KBVIWLGAVURNLR-UHFFFAOYSA-N

Cite this record

CBID:29835 http://www.chembase.cn/molecule-29835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-pyrazol-3-yl)benzonitrile
IUPAC Traditional name
4-(1H-pyrazol-3-yl)benzonitrile
Synonyms
4-(1H-Pyrazol-3-yl)benzonitrile
4-(1H-Pyrazol-3-yl)benzonitrile
3-(4-Cyanophenyl)-1H-pyrazole
4-(1H-吡唑基)苯腈
CAS Number
25699-83-6
MDL Number
MFCD01569438
PubChem SID
160993142
PubChem CID
2735876

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.798694  H Acceptors
H Donor LogD (pH = 5.5) 2.1664367 
LogD (pH = 7.4) 2.1665995  Log P 2.1666017 
Molar Refractivity 50.2312 cm3 Polarizability 19.950846 Å3
Polar Surface Area 52.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
140-142°C expand Show data source
142 - 144°C expand Show data source
Hydrophobicity(logP)
1.876 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312-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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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