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22692-80-4 molecular structure
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1-ethyl-4-[2-(4-methylphenyl)ethynyl]benzene

ChemBase ID: 296347
Molecular Formular: C17H16
Molecular Mass: 220.30894
Monoisotopic Mass: 220.12520051
SMILES and InChIs

SMILES:
CCc1ccc(cc1)C#Cc1ccc(cc1)C
Canonical SMILES:
CCc1ccc(cc1)C#Cc1ccc(cc1)C
InChI:
InChI=1S/C17H16/c1-3-15-8-10-17(11-9-15)13-12-16-6-4-14(2)5-7-16/h4-11H,3H2,1-2H3
InChIKey:
LFNSILZUJYWPJS-UHFFFAOYSA-N

Cite this record

CBID:296347 http://www.chembase.cn/molecule-296347.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-4-[2-(4-methylphenyl)ethynyl]benzene
IUPAC Traditional name
1-ethyl-4-[2-(4-methylphenyl)ethynyl]benzene
Synonyms
1-Ethyl-4-[2-(4-methylphenyl)-1-ethynyl]benzene
1-(4-Ethylphenyl)-2-(p-tolyl)acetylene
1-Ethyl-4-[(p-tolyl)ethynyl]benzene
1-乙基-4-[(对甲苯基)乙炔基]苯
CAS Number
22692-80-4
MDL Number
MFCD04038793
PubChem SID
180681878
PubChem CID
11413368

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 11413368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.5657268  LogD (pH = 7.4) 5.5657268 
Log P 5.5657268  Molar Refractivity 68.578 cm3
Polarizability 27.977373 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71-74°C expand Show data source
Boiling Point
135-136°C/1mm expand Show data source
TSCA Listed
expand Show data source
Purity
99+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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