Home > Compound List > Compound details
22364-68-7 molecular structure
click picture or here to close

2-(2-methylphenyl)acetonitrile

ChemBase ID: 180222
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
N#CCc1c(C)cccc1
Canonical SMILES:
N#CCc1ccccc1C
InChI:
InChI=1S/C9H9N/c1-8-4-2-3-5-9(8)6-7-10/h2-5H,6H2,1H3
InChIKey:
WMGVPDQNPUQRND-UHFFFAOYSA-N

Cite this record

CBID:180222 http://www.chembase.cn/molecule-180222.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylphenyl)acetonitrile
IUPAC Traditional name
2-methylbenzyl cyanide
Synonyms
2-methylbenzyl cyanide
2-Methylbenzyl cyanide
2-Methylphenylacetonitrile
2-(o-Tolyl)acetonitrile
o-Tolylacetonitrile
邻甲苯基乙腈
CAS Number
22364-68-7
EC Number
244-937-5
MDL Number
MFCD00001904
Beilstein Number
907182
PubChem SID
164236132
PubChem CID
31155

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.39731  H Acceptors
H Donor LogD (pH = 5.5) 2.1823645 
LogD (pH = 7.4) 2.1823642  Log P 2.1823645 
Molar Refractivity 41.3861 cm3 Polarizability 15.634337 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)
Boiling Point
211-213°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
Density
1.010 expand Show data source
Refractive Index
1.5275 expand Show data source
RTECS
AM2290000 expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3276 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
26-36/37 expand Show data source
TSCA Listed
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
97% expand Show data source
98% expand Show data source
98+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle