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146070-34-0 molecular structure
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2-fluoro-4-(trifluoromethyl)benzonitrile

ChemBase ID: 7408
Molecular Formular: C8H3F4N
Molecular Mass: 189.1097328
Monoisotopic Mass: 189.02016198
SMILES and InChIs

SMILES:
Fc1cc(ccc1C#N)C(F)(F)F
Canonical SMILES:
N#Cc1ccc(cc1F)C(F)(F)F
InChI:
InChI=1S/C8H3F4N/c9-7-3-6(8(10,11)12)2-1-5(7)4-13/h1-3H
InChIKey:
JLTYVTXTSOYXMX-UHFFFAOYSA-N

Cite this record

CBID:7408 http://www.chembase.cn/molecule-7408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-4-(trifluoromethyl)benzonitrile
IUPAC Traditional name
2-fluoro-4-(trifluoromethyl)benzonitrile
Synonyms
alpha,alpha,alpha,2-Tetrafluoro-p-tolunitrile
4-Cyano-3-fluorobenzotrifluoride
2-Fluoro-4-(trifluoromethyl)benzonitrile 97%
2-Fluoro-4-(trifluoromethyl)benzonitrile
α,α,α,2-Tetrafluoro-p-tolunitrile
2-Fluoro-4-(trifluoromethyl)benzonitrile
2-氟-4-(三氟甲基)苯甲腈
α,α,α,2-四氟-对甲苯腈
2-氟-4-三氟甲基苯甲腈
CAS Number
146070-34-0
EC Number
000-000-0
MDL Number
MFCD00061279
Beilstein Number
8313354
PubChem SID
24860331
160970715
PubChem CID
518973

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 13.272232 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)
Boiling Point
178-180°C expand Show data source
178-180°C expand Show data source
Flash Point
168.8 °F expand Show data source
75°C expand Show data source
75°C(167°F) expand Show data source
76 °C expand Show data source
Density
1.358 expand Show data source
1.358 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.446 expand Show data source
1.4460 expand Show data source
n20/D 1.446(lit.) 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
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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
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
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H3(F)CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 335606 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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