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4-Chloro-3-(trifluoromethyl)phenyl isocyanate

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Name

4-Chloro-3-(trifluoromethyl)phenyl isocyanate

EINECS -0
CAS No. 327-78-6 Density 1.4 g/cm3
PSA 29.43000 LogP 3.32610
Solubility Insoluble in water Melting Point 40-42 °C(lit.)
Formula C8H3ClF3NO Boiling Point 201.7 °C at 760 mmHg
Molecular Weight 221.566 Flash Point 84.9 °C
Transport Information UN 2206 6.1/PG 3 Appearance White solid or melt
Safety 7-26-27-37/39-36/37/39-45-23 Risk Codes 20/21/22-36/37-36/37/38-42-20/22
Molecular Structure Molecular Structure of 327-78-6 (4-Chloro-3-(trifluoromethyl)phenyl isocyanate) Hazard Symbols HarmfulXn
Synonyms

4-Chloro-a,a,a-trifluoro-m-tolyl isocyanate;4-Chloro-1-isocyanato-3-trifluoromethylbenzene;3-Trifluoromethyl-4-chlorophenyl isocyanate;Isocyanicacid, 4-chloro-a,a,a-trifluoro-m-tolyl ester (8CI);1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene;

Article Data 35

4-Chloro-3-(trifluoromethyl)phenyl isocyanate Synthetic route

32315-10-9

bis(trichloromethyl) carbonate

320-51-4

4-chloro-3-trifluoromethyl-aniline

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Conditions
ConditionsYield
With triethylamine In dichloromethane100%
In ethyl acetate at 80℃; for 1h;99.2%
In ethyl acetate at -5 - 80℃; for 3h; Solvent;95%
75-44-5

phosgene

320-51-4

4-chloro-3-trifluoromethyl-aniline

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

320-51-4

4-chloro-3-trifluoromethyl-aniline

503-38-8

trichloromethyl chloroformate

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Conditions
ConditionsYield
In benzene for 12h; Product distribution / selectivity; Reflux;
for 12h; Reflux;
In benzene for 12h; Reflux;
88-16-4

1-chloro-2-(trifluoromethyl)benzene

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: acetic anhydride; nitric acid / 3 h / 10 - 12 °C
2: iron(III) chloride hexahydrate; hydrazine hydrate / ethanol / 3 h / Reflux
3: dmap / 1,2-dichloro-ethane / -5 - 5 °C / Reflux
View Scheme
Multi-step reaction with 3 steps
1: sulfuric acid; nitric acid / water / 18 h / 0 - 20 °C / Inert atmosphere; Schlenk technique
2: iron; ammonium chloride; hydrogenchloride / ethanol; water / 2 h / 80 °C / Inert atmosphere; Schlenk technique
3: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 20 °C / Inert atmosphere; Schlenk technique
View Scheme
320-51-4

4-chloro-3-trifluoromethyl-aniline

530-62-1

1,1'-carbonyldiimidazole

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Conditions
ConditionsYield
In dichloromethane at 50℃; for 16h;
777-37-7

4-chloro-3-(trifluoromethyl)nitrobenzene

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: iron; ammonium chloride; hydrogenchloride / ethanol; water / 2 h / 80 °C / Inert atmosphere; Schlenk technique
2: N-ethyl-N,N-diisopropylamine / dichloromethane / 3 h / 20 °C / Inert atmosphere; Schlenk technique
View Scheme
330796-23-1

2-aminomethyl-3-(4-fluoro-phenyl)-3H-quinazolin-4-one

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

330796-24-2

1-(4-chloro-3-trifluoromethylphenyl)-3-[3-(4-fluorophenyl)-4-oxo-3,4-dihydroquinazolin-2-ylmethyl]urea

Conditions
ConditionsYield
In dichloromethane at 20℃;100%
In chloroform98%
327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

210907-84-9

3-aminophenylboronic acid pinacolate

1258961-70-4

1-(4-chloro-3-trifluoromethyl-phenyl)-3-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenyl]-urea

Conditions
ConditionsYield
In dichloromethane100%
In dichloromethane for 0.333333h;
884339-72-4

4-(4-amino-3-(trifluoromethyl)phenoxy)-3-nitropyridin-2-amine

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

884340-04-9

1-(4-(2-amino-3-nitropyridin-4-yloxy)-2-(trifluoromethyl)phenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea

Conditions
ConditionsYield
at 20℃; for 20h; Inert atmosphere;99%

N-(4-amino-2-methylphenyl)-5-methylisoxazole-4-carboxamide

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

5-methylisoxazole-4-carboxylic acid {4-[3-(4-chloro-3-(trifluoromethyl)phenyl)ureido]-2-methylphenyl}amide

Conditions
ConditionsYield
In tetrahydrofuran at 20℃;99%
In tetrahydrofuran at 20℃;49%

4-Chloro-3-(trifluoromethyl)phenyl isocyanate Chemical Properties

IUPAC Name: 1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene 
Following is the structure of 4-Chloro-3-(trifluoromethyl)phenyl isocyanate (CAS NO.327-78-6):
                           
Empirical Formula: C8H3ClF3NO
Molecular Weight: 221.5637 
Index of Refraction: 1.487
Molar Refractivity: 45.51 cm3
Molar Volume: 158.2 cm3  
Density: 1.4 g/cm3
Flash Point: 84.9 °C
Melting point: 40-42 °C(lit.)
Sensitive: Moisture Sensitive
Surface Tension: 32.5 dyne/cm
Enthalpy of Vaporization: 43.79 kJ/mol
Boiling Point: 201.7 °C at 760 mmHg
Vapour Pressure: 0.304 mmHg at 25°C 
Product Categories of 4-Chloro-3-(trifluoromethyl)phenyl isocyanate (CAS NO.327-78-6): Phenyl isocyanate & Phenyl isothiocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks
Appearance of 4-Chloro-3-(trifluoromethyl)phenyl isocyanate (CAS NO.327-78-6): White solid or melt
Canonical SMILES: C1=CC(=C(C=C1N=C=O)C(F)(F)F)Cl
InChI: InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
InChIKey: NBJZEUQTGLSUOB-UHFFFAOYSA-N

4-Chloro-3-(trifluoromethyl)phenyl isocyanate Toxicity Data With Reference

 4-Chloro-3-(trifluoromethyl)phenyl isocyanate (CAS NO.327-78-6) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated.

4-Chloro-3-(trifluoromethyl)phenyl isocyanate Safety Profile

Hazard Codes: HarmfulXn
Risk Statements: 20/21/22-36/37-36/37/38-42-20/22 
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed. 
R36/37:Irritating to eyes and respiratory system. 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R42:May cause sensitization by inhalation. 
R20/22:Harmful by inhalation and if swallowed.
Safety Statements: 7-26-27-37/39-36/37/39-45-23 
S7:Keep container tightly closed. 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S27:Take off immediately all contaminated clothing. 
S37/39:Wear suitable gloves and eye/face protection. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S23:Do not breathe vapour.
RIDADR: UN 2206 6.1/PG 3
WGK Germany: 3
Hazard Note: Harmful/Moisture Sensitive
HazardClass: 6.1
PackingGroup: III

4-Chloro-3-(trifluoromethyl)phenyl isocyanate Specification

 4-Chloro-3-(trifluoromethyl)phenyl isocyanate , its cas register number is 327-78-6. It also can be called Benzene, 1-chloro-4-isocyanato-2-(trifluoromethyl)- .
 4-Chloro-3-(trifluoromethyl)phenyl isocyanate (CAS NO.327-78-6) should avoid the condition like incompatible materials,  exposure to moist air or water. It is not compatible with strong oxidizing agents. And also prevent it to broken down into hazardous decomposition products: hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen fluoride gas. However, its hazardous polymerization has not been reported.

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