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5232-99-5 molecular structure
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ethyl 2-cyano-3,3-diphenylprop-2-enoate

ChemBase ID: 146944
Molecular Formular: C18H15NO2
Molecular Mass: 277.3172
Monoisotopic Mass: 277.11027873
SMILES and InChIs

SMILES:
CCOC(=O)/C(=C(\c1ccccc1)/c1ccccc1)/C#N
Canonical SMILES:
CCOC(=O)/C(=C(\c1ccccc1)/c1ccccc1)/C#N
InChI:
InChI=1S/C18H15NO2/c1-2-21-18(20)16(13-19)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2H2,1H3
InChIKey:
IAJNXBNRYMEYAZ-UHFFFAOYSA-N

Cite this record

CBID:146944 http://www.chembase.cn/molecule-146944.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyano-3,3-diphenylprop-2-enoate
IUPAC Traditional name
etocrylene
Synonyms
Ethyl 2-cyano-3,3-diphenylacrylate
Ethyl 2-cyano-3,3-diphenylacrylate
2-氰基-3,3-二苯基丙烯酸乙酯
CAS Number
5232-99-5
EC Number
226-029-0
MDL Number
MFCD00027364
PubChem SID
162241136
24866035
PubChem CID
243274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 243274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.117179  LogD (pH = 7.4) 4.117179 
Log P 4.117179  Molar Refractivity 91.1839 cm3
Polarizability 31.406435 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
97-99 °C(lit.) expand Show data source
Boiling Point
174 °C/0.2 mmHg(lit.) expand Show data source
RTECS
AT6200000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
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
36/37/38-50/53 expand Show data source
Safety Statements
26-36-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335-H410 expand Show data source
GHS Precautionary statements
P261-P273-P305 + P351 + P338-P501 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
95+% expand Show data source
98% expand Show data source
Linear Formula
(C6H5)2C=C(CN)CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415812 external link
Packaging
50, 250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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