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25309-65-3 molecular structure
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4-ethylbenzonitrile

ChemBase ID: 150249
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
CCc1ccc(cc1)C#N
Canonical SMILES:
CCc1ccc(cc1)C#N
InChI:
InChI=1S/C9H9N/c1-2-8-3-5-9(7-10)6-4-8/h3-6H,2H2,1H3
InChIKey:
SXFFMFAQNAFSLF-UHFFFAOYSA-N

Cite this record

CBID:150249 http://www.chembase.cn/molecule-150249.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-ethylbenzonitrile
IUPAC Traditional name
4-ethylbenzonitrile
Synonyms
4-ethylbenzonitrile
4-Ethylbenzonitrile
4-乙基苯甲腈
CAS Number
25309-65-3
25309-65-3
EC Number
246-811-5
MDL Number
MFCD00016383
Beilstein Number
2040912
PubChem SID
24874640
162244410
PubChem CID
91393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.787332  LogD (pH = 7.4) 2.787332 
Log P 2.787332  Molar Refractivity 41.4218 cm3
Polarizability 15.789525 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Boiling Point
237 °C(lit.) expand Show data source
237°C expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
97°C(206°F) expand Show data source
Density
0.956 expand Show data source
0.956 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5260 expand Show data source
n20/D 1.527(lit.) expand Show data source
Hydrophobicity(logP)
2.603 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
C2H5C6H4CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 527726 external link
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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