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213749-91-8 molecular structure
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2-[4-(cyanomethyl)-5-[(2-ethylhexyl)oxy]-2-methoxyphenyl]acetonitrile

ChemBase ID: 151718
Molecular Formular: C19H26N2O2
Molecular Mass: 314.42194
Monoisotopic Mass: 314.19942808
SMILES and InChIs

SMILES:
CCCCC(CC)COc1cc(c(cc1CC#N)OC)CC#N
Canonical SMILES:
CCCCC(COc1cc(CC#N)c(cc1CC#N)OC)CC
InChI:
InChI=1S/C19H26N2O2/c1-4-6-7-15(5-2)14-23-19-13-16(8-10-20)18(22-3)12-17(19)9-11-21/h12-13,15H,4-9,14H2,1-3H3
InChIKey:
YGAQISIJKKIHRN-UHFFFAOYSA-N

Cite this record

CBID:151718 http://www.chembase.cn/molecule-151718.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(cyanomethyl)-5-[(2-ethylhexyl)oxy]-2-methoxyphenyl]acetonitrile
IUPAC Traditional name
2-[4-(cyanomethyl)-5-[(2-ethylhexyl)oxy]-2-methoxyphenyl]acetonitrile
Synonyms
2-Methoxy-5-(2′-ethylhexyloxy)benzene-1,4-diacetonitrile
2-(2-Ethylhexyloxy)-5-methoxy-1,4-benzenediacetonitrile
2-甲氧基-5-(2′-乙基己氧基)苯-1,4-二乙腈
2-(2-乙基己氧基)-5-甲氧基-1,4-苯二乙腈
CAS Number
213749-91-8
MDL Number
MFCD03701544
PubChem SID
162245868
24879881
PubChem CID
4115353

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4115353 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.9784775  H Acceptors
H Donor LogD (pH = 5.5) 4.0718756 
LogD (pH = 7.4) 4.071874  Log P 4.0718756 
Molar Refractivity 91.7064 cm3 Polarizability 35.294106 Å3
Polar Surface Area 66.04 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
89.3-92.7 °C(lit.) expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 expand Show data source
MSDS Link
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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H311-H302-H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P280H-P305+P351+P338-P309-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C19H26N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560642 external link
General description
Monomeric precursor for the light emitting polymer MEH-CN-PPV
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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