Home > Compound List > Compound details
3893-23-0 molecular structure
click picture or here to close

2-cyclohexyl-2-phenylacetonitrile

ChemBase ID: 287158
Molecular Formular: C14H17N
Molecular Mass: 199.29148
Monoisotopic Mass: 199.13609955
SMILES and InChIs

SMILES:
N#CC(C1CCCCC1)c1ccccc1
Canonical SMILES:
N#CC(c1ccccc1)C1CCCCC1
InChI:
InChI=1S/C14H17N/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13-14H,2,5-6,9-10H2
InChIKey:
IZSWBXTYTALSOZ-UHFFFAOYSA-N

Cite this record

CBID:287158 http://www.chembase.cn/molecule-287158.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclohexyl-2-phenylacetonitrile
IUPAC Traditional name
2-cyclohexyl-2-phenylacetonitrile
Synonyms
2-Cyclohexyl-2-phenylacetonitrile
alpha-Phenylcyclohexaneacetonitrile
alpha-Cyclohexylphenylacetonitrile
α-环己基苯乙腈
CAS Number
3893-23-0
EC Number
223-442-8
MDL Number
MFCD00019362
Beilstein Number
2051115
PubChem SID
180672689
PubChem CID
95302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 95302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.813497  LogD (pH = 7.4) 3.813497 
Log P 3.813497  Molar Refractivity 62.0698 cm3
Polarizability 24.206352 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.549114 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
52-56°C expand Show data source
Boiling Point
137-140°C/3mm expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 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
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
97% 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