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231953-38-1 molecular structure
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3-fluoro-4-(trifluoromethyl)benzonitrile

ChemBase ID: 7420
Molecular Formular: C8H3F4N
Molecular Mass: 189.1097328
Monoisotopic Mass: 189.02016198
SMILES and InChIs

SMILES:
c1c(c(ccc1C#N)C(F)(F)F)F
Canonical SMILES:
N#Cc1ccc(c(c1)F)C(F)(F)F
InChI:
InChI=1S/C8H3F4N/c9-7-3-5(4-13)1-2-6(7)8(10,11)12/h1-3H
InChIKey:
CFPNGJCBTZAVDN-UHFFFAOYSA-N

Cite this record

CBID:7420 http://www.chembase.cn/molecule-7420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-(trifluoromethyl)benzonitrile
IUPAC Traditional name
3-fluoro-4-(trifluoromethyl)benzonitrile
Synonyms
4-Cyano-2-fluorobenzotrifluoride
3-Fluoro-4-(trifluoromethyl)benzonitrile 97%
3-Fluoro-4-(trifluoromethyl)benzonitrile
alpha,alpha,alpha,3-Tetrafluoro-p-tolunitrile
3-Fluoro-4-(trifluoromethyl)benzonitrile
3-Fluoro-4-trifluoroMethylbenzonitrile
3-氟-4-(三氟甲基)苯甲腈
CAS Number
231953-38-1
MDL Number
MFCD00236280
PubChem SID
160970727
PubChem CID
2737550

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8498924  LogD (pH = 7.4) 2.8498924 
Log P 2.8498924  Molar Refractivity 37.9697 cm3
Polarizability 13.270803 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
45-48°C expand Show data source
45-48°C expand Show data source
Boiling Point
194°C expand Show data source
Hydrophobicity(logP)
2.601 expand Show data source
Storage Warning
IRRITANT, TOXIC expand Show data source
Toxic/Harmful/Irritant expand Show data source
European Hazard Symbols
X expand Show data source
UN Number
UN3439 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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