Home > Compound List > Compound details
827-36-1 molecular structure
click picture or here to close

2-(dimethylamino)-2-phenylacetonitrile

ChemBase ID: 110693
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
CN(C)C(C#N)c1ccccc1
Canonical SMILES:
CN(C(c1ccccc1)C#N)C
InChI:
InChI=1S/C10H12N2/c1-12(2)10(8-11)9-6-4-3-5-7-9/h3-7,10H,1-2H3
InChIKey:
PAGHXXKYFBGJEH-UHFFFAOYSA-N

Cite this record

CBID:110693 http://www.chembase.cn/molecule-110693.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(dimethylamino)-2-phenylacetonitrile
IUPAC Traditional name
2-(dimethylamino)-2-phenylacetonitrile
Synonyms
α-DIMETHYLAMINOPHENYLACETONITRILE
N,N-Dimethyl-2-phenylglycinonitrile
α-N,N-Dimethylaminophenylacetonitrile
alpha-(N,N-Dimethylamino)phenylacetonitrile
N,N-二甲基-2-苯基甘氨酸腈
α-N,N-二甲氨基苯乙腈
α-(N,N-二甲氨基)苯乙腈
CAS Number
827-36-1
MDL Number
MFCD00013810
PubChem SID
24880242
162088963
PubChem CID
13227

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13227 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.964304  H Acceptors
H Donor LogD (pH = 5.5) 1.516945 
LogD (pH = 7.4) 1.6603588  Log P 1.662531 
Molar Refractivity 49.4099 cm3 Polarizability 19.078053 Å3
Polar Surface Area 27.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
88-90 °C(lit.) expand Show data source
88-90°C/2mm expand Show data source
Flash Point
104°C(219°F) expand Show data source
Density
0.997 expand Show data source
0.997 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.514 expand Show data source
n20/D 1.5145(lit.) expand Show data source
RTECS
AL9625000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
UN3276 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H331-H302-H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH(CN)N(CH3)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215951 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 565547 external link
Packaging
5 g in glass bottle

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