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41429-22-5 molecular structure
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2-[2-(difluoromethoxy)phenyl]acetonitrile

ChemBase ID: 9626
Molecular Formular: C9H7F2NO
Molecular Mass: 183.1547864
Monoisotopic Mass: 183.04957029
SMILES and InChIs

SMILES:
c1ccc(c(c1)CC#N)OC(F)F
Canonical SMILES:
N#CCc1ccccc1OC(F)F
InChI:
InChI=1S/C9H7F2NO/c10-9(11)13-8-4-2-1-3-7(8)5-6-12/h1-4,9H,5H2
InChIKey:
KAVMQGLPFAEOLH-UHFFFAOYSA-N

Cite this record

CBID:9626 http://www.chembase.cn/molecule-9626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(difluoromethoxy)phenyl]acetonitrile
IUPAC Traditional name
2-[2-(difluoromethoxy)phenyl]acetonitrile
Synonyms
2-(Difluoromethoxy)phenylacetonitrile
2-(Difluoromethoxy)phenylacetonitrile
2-[2-(difluoromethoxy)phenyl]acetonitrile
2-(Cyanomethyl)-alpha,alpha-difluoroanisole
2-(Difluoromethoxy)phenylacetonitrile 98%
2-(二氟甲氧基)苯基乙腈
CAS Number
41429-22-5
MDL Number
MFCD00236240
PubChem SID
160972933
PubChem CID
2737016

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.583156  H Acceptors
H Donor LogD (pH = 5.5) 2.43803 
LogD (pH = 7.4) 2.4380298  Log P 2.43803 
Molar Refractivity 42.817 cm3 Polarizability 15.906777 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)
Hydrophobicity(logP)
1.929 expand Show data source
Storage Warning
TOXIC expand Show data source
Toxic/Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3276 expand Show data source
MSDS Link
Download 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
9-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
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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