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25117-75-3 molecular structure
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3-ethoxybenzonitrile

ChemBase ID: 52424
Molecular Formular: C9H9NO
Molecular Mass: 147.17386
Monoisotopic Mass: 147.06841391
SMILES and InChIs

SMILES:
C(#N)c1cc(ccc1)OCC
Canonical SMILES:
CCOc1cccc(c1)C#N
InChI:
InChI=1S/C9H9NO/c1-2-11-9-5-3-4-8(6-9)7-10/h3-6H,2H2,1H3
InChIKey:
PFNAUBYHTWDKBO-UHFFFAOYSA-N

Cite this record

CBID:52424 http://www.chembase.cn/molecule-52424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-ethoxybenzonitrile
IUPAC Traditional name
3-ethoxybenzonitrile
Synonyms
3-Ethoxybenzonitrile
3-Ethoxybenzonitrile
3-乙氧基苯甲腈
CAS Number
25117-75-3
EC Number
246-632-2
MDL Number
MFCD00001805
PubChem SID
162057187
24857118
PubChem CID
91283

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91283 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0284786  LogD (pH = 7.4) 2.0284786 
Log P 2.0284786  Molar Refractivity 42.9914 cm3
Polarizability 16.517109 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
241-244 °C(lit.) expand Show data source
241-244°C expand Show data source
241-244°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.047 expand Show data source
1.047 g/mL at 25 °C(lit.) expand Show data source
1.05 expand Show data source
Refractive Index
1.529 expand Show data source
n20/D 1.529(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3276 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
20/21/22-36/37/38 expand Show data source
Safety Statements
36 expand Show data source
9-23-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
96% expand Show data source
98% expand Show data source
Linear Formula
C2H5OC6H4CN expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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