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118132-11-9 molecular structure
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4,5-bis(octyloxy)benzene-1,2-dicarbonitrile

ChemBase ID: 147005
Molecular Formular: C24H36N2O2
Molecular Mass: 384.55484
Monoisotopic Mass: 384.2776784
SMILES and InChIs

SMILES:
CCCCCCCCOc1cc(c(cc1OCCCCCCCC)C#N)C#N
Canonical SMILES:
CCCCCCCCOc1cc(C#N)c(cc1OCCCCCCCC)C#N
InChI:
InChI=1S/C24H36N2O2/c1-3-5-7-9-11-13-15-27-23-17-21(19-25)22(20-26)18-24(23)28-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKey:
SSVVHLRGCJLWCP-UHFFFAOYSA-N

Cite this record

CBID:147005 http://www.chembase.cn/molecule-147005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-bis(octyloxy)benzene-1,2-dicarbonitrile
IUPAC Traditional name
4,5-bis(octyloxy)benzene-1,2-dicarbonitrile
Synonyms
4,5-Dioctyloxyphthalonitrile
4,5-Dioctyloxy-1,2-benzenedicarbonitrile
4,5-二辛氧基酞腈
4,5-二辛氧基-1,2-苯二甲腈
CAS Number
118132-11-9
MDL Number
MFCD00274338
PubChem SID
162241197
24869579
PubChem CID
4292407

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
459607 external link Add to cart Please log in.
Data Source Data ID
PubChem 4292407 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.574443  LogD (pH = 7.4) 7.574443 
Log P 7.574443  Molar Refractivity 114.9828 cm3
Polarizability 44.819324 Å3 Polar Surface Area 66.04 Å2
Rotatable Bonds 16  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-108 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
[CH3(CH2)7O]2C6H2(CN)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 459607 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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