Home > Compound List > Compound details
70591-20-7 molecular structure
click picture or here to close

2-[(diphenylmethylidene)amino]acetonitrile

ChemBase ID: 150665
Molecular Formular: C15H12N2
Molecular Mass: 220.26918
Monoisotopic Mass: 220.10004839
SMILES and InChIs

SMILES:
c1ccc(cc1)/C(=N/CC#N)/c1ccccc1
Canonical SMILES:
N#CC/N=C(/c1ccccc1)\c1ccccc1
InChI:
InChI=1S/C15H12N2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,12H2
InChIKey:
VRLJFRODHVSTIK-UHFFFAOYSA-N

Cite this record

CBID:150665 http://www.chembase.cn/molecule-150665.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(diphenylmethylidene)amino]acetonitrile
IUPAC Traditional name
2-[(diphenylmethylidene)amino]acetonitrile
Synonyms
N-(Diphenylmethylene)aminoacetonitrile
2-((Diphenylmethylene)amino)acetonitrile
N-(二苯亚甲基)氨基乙腈
CAS Number
70591-20-7
MDL Number
MFCD00009970
PubChem SID
24855228
162244826
PubChem CID
612957

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 612957 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.921642  H Acceptors
H Donor LogD (pH = 5.5) 3.2028008 
LogD (pH = 7.4) 3.2048295  Log P 3.2048686 
Molar Refractivity 68.6512 cm3 Polarizability 26.032303 Å3
Polar Surface Area 36.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
84-85 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
(C6H5)2C=NCH2CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 252654 external link
Packaging
5 g in glass bottle
Application
Synthon for a variety of amino acids via phase-transfer-catalyzed alkylation and hydrolysis.1
Used in a key enantiodifferentiating step in a concise synthesis of dehydrocoronamic acid ethyl ester. Also used in a synthesis of γ-amino acid esters.

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