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39101-54-7 molecular structure
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2-(3,5-dimethylphenyl)acetonitrile

ChemBase ID: 52407
Molecular Formular: C10H11N
Molecular Mass: 145.20104
Monoisotopic Mass: 145.08914936
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C)C)CC#N
Canonical SMILES:
N#CCc1cc(C)cc(c1)C
InChI:
InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3
InChIKey:
LMUKNQSVBFEUKR-UHFFFAOYSA-N

Cite this record

CBID:52407 http://www.chembase.cn/molecule-52407.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-dimethylphenyl)acetonitrile
IUPAC Traditional name
2-(3,5-dimethylphenyl)acetonitrile
Synonyms
3,5-Dimethylphenylacetonitrile
2-(3,5-dimethylphenyl)acetonitrile
3,5-Dimethylbenzyl cyanide
3,5-Dimethylphenylacetonitrile
3,5-二甲基苯基乙腈
CAS Number
39101-54-7
EC Number
254-292-1
MDL Number
MFCD00060304
Beilstein Number
2573956
PubChem SID
162057170
PubChem CID
123481

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.71752  H Acceptors
H Donor LogD (pH = 5.5) 2.6957858 
LogD (pH = 7.4) 2.6957858  Log P 2.6957858 
Molar Refractivity 46.4273 cm3 Polarizability 17.4002 Å3
Polar Surface Area 23.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
41-44°C expand Show data source
42-45°C expand Show data source
Boiling Point
170°C/20mm expand Show data source
Hydrophobicity(logP)
2.562 expand Show data source
Storage Warning
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 expand Show data source
Safety Statements
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 expand Show data source
GHS Precautionary statements
P261-P280-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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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