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62309-96-0 molecular structure
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ethyl 2-cyano-3-(1H-indol-3-yl)prop-2-enoate

ChemBase ID: 148209
Molecular Formular: C14H12N2O2
Molecular Mass: 240.25728
Monoisotopic Mass: 240.08987763
SMILES and InChIs

SMILES:
CCOC(=O)/C(=C\c1c[nH]c2c1cccc2)/C#N
Canonical SMILES:
CCOC(=O)/C(=C\c1c[nH]c2c1cccc2)/C#N
InChI:
InChI=1S/C14H12N2O2/c1-2-18-14(17)10(8-15)7-11-9-16-13-6-4-3-5-12(11)13/h3-7,9,16H,2H2,1H3
InChIKey:
XDRLIASMKGKPDX-UHFFFAOYSA-N

Cite this record

CBID:148209 http://www.chembase.cn/molecule-148209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyano-3-(1H-indol-3-yl)prop-2-enoate
IUPAC Traditional name
ethyl 2-cyano-3-(1H-indol-3-yl)prop-2-enoate
Synonyms
Ethyl trans-α-cyano-3-indoleacrylate
Ethyl(2E)-2-cyano-3-(1H-indolyl-3-yl)acrylate
CAS Number
62309-96-0
MDL Number
MFCD00022742
PubChem SID
24894441
162242386
PubChem CID
1551277

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E18905 external link Add to cart Please log in.
Data Source Data ID
PubChem 1551277 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.69581  H Acceptors
H Donor LogD (pH = 5.5) 2.7827423 
LogD (pH = 7.4) 2.7827423  Log P 2.7827423 
Molar Refractivity 68.7177 cm3 Polarizability 27.022085 Å3
Polar Surface Area 65.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
164-166 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C14H12N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E18905 external link
Application
NLO material
General description
Example of a cyanovinylheteroaromatic for organic nonlinear optics.1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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