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98-56-6

Basic Information
CAS No.: 98-56-6
Name: 4-Chlorobenzotrifluoride
Article Data: 84
Cas Database
Molecular Structure:
Molecular Structure of 98-56-6 (4-Chlorobenzotrifluoride)
Formula: C7H4ClF3
Molecular Weight: 180.557
Synonyms: 1/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4;1-Chloro-4-(trifluoromethyl)benzene;(p-Chlorophenyl)trifluoromethane;P-Chlorobenzotrifluoride (4- Chlorobenzotrifluoride );para-Chloro-alpha,alpha,alpha-trifluorotoluene;Benzene, 1-chloro-4- (trifluoromethyl)-;p-Trifluoromethylphenyl chloride;para-Chlorobenzotrifluoride;p-Chloro-alpha,alpha,alpha-trifluorotoluene;p-(Trifluoromethyl)chlorobenzene;1-(Trifluoromethyl)-4-chlorobenzene;Benzene, 1-chloro-4-(trifluoromethyl)-;Toluene, p-chloro-.alpha.,.alpha.,.alpha.-trifluoro-;p-Chloro-.alpha.,.alpha., .alpha.-trifluorotoluene;4-Chloro-alpha,alpha,alpha-trifluorotoluene;o-Chlorotrifluoromethylbenzene;p-Chlorotrifluoromethylbenzene;4-Chloro-.alpha.,.alpha., .alpha.-trifluorotoluene;p-Chloro-a,a,a-trifluorotoluene;para-Chlorotrifluoromethylbenzene;p-Chloro Benzotrifluoride;4-chloro-α,α,α-trifluorotoluene;p-chlorobenzotrifluoride;4-chloro benzotri fluoride;4-Chloro Bbenzotrifluoride;p-chlorotrifluoromethylbenzene(4-chlorotrifluoromethylbenzene);P-chloro trifluorotoluene;4 - Chloro Benzotrifluoride;4-Chlorobenzotrifluoride(PCBTF);p-chlorobenotrifluoride;
EINECS: 202-681-1
Density: 1.338 g/cm3
Melting Point: -36 °C(lit.)
Boiling Point: 138.5 °C at 760 mmHg
Flash Point: 47.2 °C
Solubility: water: 29 ppm (23 oC)
Appearance: Clear colourless to light yellow liquid
Hazard Symbols: IrritantXi,FlammableF,DangerousN
Risk Codes: 10-36/37/38
Safety: 26-36-24/25-16-36/37/39
Transport Information: UN 2234 3/PG 3
PSA: 0.00000
LogP: 3.35880
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Specification

1. Introduction of 4-Chlorobenzotrifluoride
4-Chlorobenzotrifluoride is also called (p-Chlorophenyl)trifluoromethane; 1-(Trifluoromethyl)-4-chlorobenzene; 1-Chloro-4-(trifluoromethyl)benzene; 4-Chloro-alpha,alpha,alpha-trifluorotoluene; Benzene, 1-chloro-4-(trifluoromethyl)-; Toluene, p-chloro-alpha,alpha,alpha-trifluoro-; alpha,alpha,alpha-Trifluoro-4-chlorotoluene ; p-(Trifluoromethyl)chlorobenzene; p-Chloro-alpha,alpha,alpha-trifluorotoluene; p-Chlorobenzotrifluoride; para-Chlorotrifluoromethylbenzene. 4-Chlorobenzotrifluoride is highly flammable and insoluble in water. 4-Chlorobenzotrifluoride is sensitive to heat and light. 4-Chlorobenzotrifluoride reacts vigorously with oxidizing materials such as permanganates and dichromates. 4-Chlorobenzotrifluoride is incompatible with strong bases. 4-Chlorobenzotrifluoride is also incompatible with sodium dimethyl sulfonate.

2. Properties of 4-Chlorobenzotrifluoride
Density: 1.338 g/cm3
Melting Point: -36 °C
Boiling Point: 138.5 °C at 760 mmHg
Flash Point: 47.2 °C
Refractive index: n20/D 1.446(lit.)
Appreance: clear colourless to light yellow liquid
Storage temp.: flammables area
Merck: 14,2126
Molar Volume: 134.8 cm3
Surface Tension: 24.5 dyne/cm 
Enthalpy of Vaporization: 36.03 kJ/mol 
log P (octanol-water): 3.600
Water Solubility: 84.5 mg/L
Vapor Pressure: 7.63 mm Hg
Henry's Law Constant: 0.035 atm-m3/mole
Atmospheric OH Rate Constant: 2.40E-13 cm3/molecule-sec
XLogP3: 3.8
H-Bond Acceptor: 3 
Exact Mass: 179.995362
MonoIsotopic Mass: 179.995362
Heavy Atom Count: 11
Complexity: 124

3. Structure Descriptors of 4-Chlorobenzotrifluoride
Canonical SMILES: C1=CC(=CC=C1C(F)(F)F)Cl
InChI: InChI=1S/C7H4ClF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H
InChIKey: QULYNCCPRWKEMF-UHFFFAOYSA-N

4. Toxicity of 4-Chlorobenzotrifluoride

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 20gm/m3 (20000mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(5), Pg. 49, 1984.
mouse LD50 oral 11500mg/kg (11500mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(5), Pg. 49, 1984.
rat LC50 inhalation 22gm/m3 (22000mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(5), Pg. 49, 1984.
rat LD50 oral 13gm/kg (13000mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 28(5), Pg. 49, 1984.

5. Safety Information of 4-Chlorobenzotrifluoride
 

Hazard Codes: IrritantXi, FlammableF, DangerousN
Risk Statements: 10-36/37/38
R10: Flammable 
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-36-24/25-16-36/37/39 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
S36: Wear suitable protective clothing
S24/25: Avoid contact with skin and eyes 
S16: Keep away from sources of ignition 
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection
RIDADR: UN 2234 3/PG 3
WGK Germany: 2
RTECS: XS9145000
Hazard Note: Flammable/Irritant
HazardClass: 3
PackingGroup: III
HS Code: 29036990 
 
6. Preparation of 4-Chlorobenzotrifluoride
Chlorine will be adding fluoride Benzotrichloride reactor, and frozen brine cooled condenser pass will be measured in liquid hydrogen fluoride with the dry air from the cylinder pressure to the fluorination reactor, and then add the catalyst, close regulating valve, mixing, warming response , produced by the reaction of hydrogen fluoride and hydrogen fluoride with volatile organic condensate return, condensate recovery tank of liquid hydrogen fluoride stored in the recovery of the reaction after the end of fluorinated products on chlorobenzotrifluoride into distillation vessel, distillation temperature in the vacuum system get the products.

7. Use of 4-Chlorobenzotrifluoride
4-Chlorobenzotrifluoride is used as intermediates of pesticide, medicine and dye. It is also the intermediates of herbicide trifluralin, oxyfluorfen, acifluorfen, fomesafen, fluoroglycofen ether, lactofen, and so on.
 

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