Home > Compound List > Compound details
952183-22-1 molecular structure
click picture or here to close

(2E)-3-amino-3-(4-ethylphenyl)prop-2-enenitrile

ChemBase ID: 43223
Molecular Formular: C11H12N2
Molecular Mass: 172.22638
Monoisotopic Mass: 172.10004839
SMILES and InChIs

SMILES:
c1c(ccc(c1)/C(=C\C#N)/N)CC
Canonical SMILES:
CCc1ccc(cc1)/C(=C\C#N)/N
InChI:
InChI=1S/C11H12N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-7H,2,13H2,1H3/b11-7+
InChIKey:
AGVQRABGGDOKMX-YRNVUSSQSA-N

Cite this record

CBID:43223 http://www.chembase.cn/molecule-43223.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-amino-3-(4-ethylphenyl)prop-2-enenitrile
IUPAC Traditional name
(2E)-3-amino-3-(4-ethylphenyl)prop-2-enenitrile
Synonyms
3-Amino-3-(4-ethylphenyl)acrylonitrile
CAS Number
952183-22-1
MDL Number
MFCD09607902
PubChem SID
162047986
PubChem CID
24213790

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24213790 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9274819  LogD (pH = 7.4) 1.927958 
Log P 1.9279641  Molar Refractivity 55.2312 cm3
Polarizability 20.280727 Å3 Polar Surface Area 49.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
88 - 90 °C expand Show data source
88-90°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% 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