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41122-70-7 molecular structure
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4-(4-hexylphenyl)benzonitrile

ChemBase ID: 150654
Molecular Formular: C19H21N
Molecular Mass: 263.37674
Monoisotopic Mass: 263.16739968
SMILES and InChIs

SMILES:
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N
Canonical SMILES:
CCCCCCc1ccc(cc1)c1ccc(cc1)C#N
InChI:
InChI=1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
InChIKey:
VADSDVGLFDVIMG-UHFFFAOYSA-N

Cite this record

CBID:150654 http://www.chembase.cn/molecule-150654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-hexylphenyl)benzonitrile
IUPAC Traditional name
4-(4-hexylphenyl)benzonitrile
Synonyms
4′-Hexyl-4-biphenylcarbonitrile
4′-己基-(1,1′-联苯基)-4-腈
CAS Number
41122-70-7
EC Number
255-228-5
MDL Number
MFCD00075144
PubChem SID
162244815
24860558
PubChem CID
38764

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
338648 external link Add to cart Please log in.
Data Source Data ID
PubChem 38764 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.212832  LogD (pH = 7.4) 6.212832 
Log P 6.212832  Molar Refractivity 84.962 cm3
Polarizability 34.257793 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid crystal (nematic) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F 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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3(CH2)5C6H4C6H4CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 338648 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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