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320580-51-6 molecular structure
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2-[4-(cyanomethyl)-5-[(3,7-dimethyloctyl)oxy]-2-methoxyphenyl]acetonitrile

ChemBase ID: 151719
Molecular Formular: C21H30N2O2
Molecular Mass: 342.4751
Monoisotopic Mass: 342.23072821
SMILES and InChIs

SMILES:
CC(C)CCCC(C)CCOc1cc(c(cc1CC#N)OC)CC#N
Canonical SMILES:
N#CCc1cc(OC)c(cc1OCCC(CCCC(C)C)C)CC#N
InChI:
InChI=1S/C21H30N2O2/c1-16(2)6-5-7-17(3)10-13-25-21-15-18(8-11-22)20(24-4)14-19(21)9-12-23/h14-17H,5-10,13H2,1-4H3
InChIKey:
QRSBGAFJARYUJE-UHFFFAOYSA-N

Cite this record

CBID:151719 http://www.chembase.cn/molecule-151719.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(cyanomethyl)-5-[(3,7-dimethyloctyl)oxy]-2-methoxyphenyl]acetonitrile
IUPAC Traditional name
2-[4-(cyanomethyl)-5-[(3,7-dimethyloctyl)oxy]-2-methoxyphenyl]acetonitrile
Synonyms
2-Methoxy-5-(3′,7′-dimethyloctyloxy)benzene-1,4-diacetonitrile
2-甲氧基-5-(3′,7′-二甲基辛氧基)苯基-1,4-二乙腈
CAS Number
320580-51-6
MDL Number
MFCD03701545
PubChem SID
162245869
24879883
PubChem CID
3301398

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
560669 external link Add to cart Please log in.
Data Source Data ID
PubChem 3301398 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.979058  H Acceptors
H Donor LogD (pH = 5.5) 4.7255096 
LogD (pH = 7.4) 4.725508  Log P 4.7255096 
Molar Refractivity 100.933 cm3 Polarizability 38.979168 Å3
Polar Surface Area 66.04 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86.7-88.4 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C21H30N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560669 external link
General description
Monomeric precursor for the light emitting polymer OC1C10-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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