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63968-85-4 molecular structure
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2-(trifluoromethoxy)benzonitrile

ChemBase ID: 9206
Molecular Formular: C8H4F3NO
Molecular Mass: 187.1186696
Monoisotopic Mass: 187.02449841
SMILES and InChIs

SMILES:
c1ccc(c(c1)C#N)OC(F)(F)F
Canonical SMILES:
N#Cc1ccccc1OC(F)(F)F
InChI:
InChI=1S/C8H4F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H
InChIKey:
ACNBBQGAWMHXLA-UHFFFAOYSA-N

Cite this record

CBID:9206 http://www.chembase.cn/molecule-9206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethoxy)benzonitrile
IUPAC Traditional name
2-(trifluoromethoxy)benzonitrile
Synonyms
2-(Trifluoromethoxy)benzonitrile
2-(Trifluoromethoxy)benzonitrile
o-Trifluoromethoxybenzonitrile
2-(Trifluoromethoxy)benzonitrile 97%
2-(三氟甲氧基)苯甲腈
CAS Number
63968-85-4
EC Number
264-584-0
MDL Number
MFCD00042409
PubChem SID
160972513
PubChem CID
2777232

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2604537  LogD (pH = 7.4) 3.2604537 
Log P 3.2604537  Molar Refractivity 34.8499 cm3
Polarizability 14.152157 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
80-82°C/15mm expand Show data source
80-82°C/15mm expand Show data source
Density
1.245 expand Show data source
Refractive Index
1.449 expand Show data source
1.4490 expand Show data source
Hydrophobicity(logP)
2.928 expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic 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
9-23-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
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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