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22446-12-4 molecular structure
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2-(4-methoxyphenoxy)acetonitrile

ChemBase ID: 86493
Molecular Formular: C9H9NO2
Molecular Mass: 163.17326
Monoisotopic Mass: 163.06332853
SMILES and InChIs

SMILES:
N#CCOc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)OCC#N
InChI:
InChI=1S/C9H9NO2/c1-11-8-2-4-9(5-3-8)12-7-6-10/h2-5H,7H2,1H3
InChIKey:
SNADCCRKYFVIEJ-UHFFFAOYSA-N

Cite this record

CBID:86493 http://www.chembase.cn/molecule-86493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methoxyphenoxy)acetonitrile
IUPAC Traditional name
2-(4-methoxyphenoxy)acetonitrile
Synonyms
4-Methoxyphenoxyacetonitrile
2-(4-methoxyphenoxy)acetonitrile
4-甲氧基苯氧基乙腈
CAS Number
22446-12-4
EC Number
000-000-0
MDL Number
MFCD00017528
Beilstein Number
2444937
PubChem SID
162073609
PubChem CID
579491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 579491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1938355  LogD (pH = 7.4) 1.1938355 
Log P 1.1938355  Molar Refractivity 44.0483 cm3
Polarizability 17.050568 Å3 Polar Surface Area 42.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
106-110°C/0.1mm expand Show data source
Refractive Index
1.5270 expand Show data source
Hydrophobicity(logP)
1.135 expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3276 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
9-23-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
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
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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