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Home> Encyclopedia > Hot Product Listed A   > Alpha,Alpha,Alpha-Trifluoro-p-tolunitrile
455-18-5 structure

Alpha,Alpha,Alpha-Trifluoro-p-tolunitrile

Iupac Name:4-(trifluoromethyl)benzonitrile
CAS No.:455-18-5
EINECS(EC#): 207-239-1
Molecular Weight:171.122
Molecular Formula:C8H4F3N (isomer)
Names and Identifiers
Synonyms

.alpha.,.alpha.,.alpha.-trifluoro-p-toluonitrile 4-(trifluoromethyl) benzonitrile 4-(trifluoromethyl)benzenecarbonitrile 4-(trifluoromethyl)benzonitrile 4-(trifluoromethyl)-benzonitrile 4-(trifluoromethyl)benzonitrile, 99% 4-Cyanobenzotrifloride 4-cyanobenzotrifluoride 4-trifluoromethyl benzonitrile 4-trifluoromethylbenzoic acid nitrile 4-trifluoromethylbenzonitrile 4-trifluoromethyl-benzonitrile 4-trifluoromethylbenzonitrile (alpha,alpha,alpha-trifluoro-p-tolunitrile) 55t185 AB1002195 AC1L28ST AC1Q4JNR AC-4112 ACMC-209K30 AF10014 AJ-16145 AK-25994 AKOS008968242 alpha,alpha,alpha-trifluoro-4-toluonitrile AM61543 AN-12307 ANW-30298 AS03765 BB_SC-9404 BBL027357 BC227651 benzonitrile, 4-(trifluoromethyl)- benzonitrile, p-(trifluoromethyl)- beta,beta,beta-trifluoro-p-tolunitrile BG00601510 BR-25994 CJ-02127 CM13157 DB-024075 DRNJIKRLQJRKMM-UHFFFAOYSA-N DTXSID5060015 einecs 207-239-1 EN300-79421 F0001-1230 FT-0081796 FT-0616917 I01-2187 JRD-0072 KB-35331 KS-00000ED9 M-5818 mfcd00001826 MOLPORT-000-158-998 ncr dxfff nsc 88340 nsc88340 nsc-88340 p-(trifluoromethyl)benzonitrile para-trifluoromethyl-benzonitrile p-cyanobenzotrifluoride PS-8691 ptf-cn p-tolunitrile, .alpha.,.alpha.,.alpha.-trifluoro- p-tolunitrile, alpha,alpha,alpha-trifluoro- p-tolunitrile, alpha,alpha,alpha-trifluoro- (8ci) p-tolunitrile,.alpha.,.alpha.-trifluoro- p-trifluoromethyl benzonitrile p-trifluoromethylbenonitrile p-trifluoromethylbenzonitrile Q-200464 RL03709 RTR-017286 SBB063573 SC-04658 SCHEMBL524351 ST082780 ST24028855 STL374071 TL8003162 TRA0059249 VZ29767 ZB008132 ZINC164419

Inchi
InChI=1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H
InChkey
DRNJIKRLQJRKMM-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC=C1C#N)C(F)(F)F
Properties
Appearance
White solid
Density
1.278
Melting Point
37-41℃
Boiling Point
80-81℃ (20 mmHg)
Vapour
0.228mmHg at 25°C
Refractive Index
n20/D 1.4583(lit.)
Flash Point
71℃
Solubility
Insoluble
Stability
Stable under normal temperatures and pressures.
HS Code
29269095
Storage temp
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Safety and Handling
Hazard Codes
Xn
Risk Statements
R20/21/22
Safety Statements
S45
HazardClass
6.1
Safety

Hazard Codes:?HarmfulXn
Risk Statements: 20/21/22
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 36/37-45-36
S36/37:Wear suitable protective clothing and gloves.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S36:Wear suitable protective clothing.
RIDADR: UN 1325 4.1/PG 2
WGK Germany: 3
Hazard Note: Lachrymatory
TSCA: T
HazardClass: 6.1
PackingGroup: III
HS Code: 29269095

PackingGroup
III
Sensitive
Lachrymatory
Transport
UN 1325 4.1/PG 2
Specification

? Trifluoro-p-tolunitrile , with CAS number of 455-18-5, can be called 4-(Trifluoromethyl)benzonitrile ; 4-Trifluoromethylbenzonitrile ; Benzonitrile, 4- (trifluoromethyl)- ; p-(Trifluoromethyl)benzonitrile ; p-Cyanobenzotrifluoride . It is a?white to light yellow crystal powder.

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:171.122g/mol
  • Molecular Formula:C8H4F3N
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.9
  • Exact Mass:171.03
  • Monoisotopic Mass:171.03
  • Complexity:192
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:23.8A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByAYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHQAAAAAADACBGBAwAIAAAACQ BiBCAAAiAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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