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| CAS No.: | 327-78-6 |
|---|---|
| Name: | 4-Chloro-3-(trifluoromethyl)phenyl isocyanate |
| Article Data: | 35 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H3ClF3NO |
| Molecular Weight: | 221.566 |
| 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; |
| EINECS: | -0 |
| Density: | 1.4 g/cm3 |
| Melting Point: | 40-42 °C(lit.) |
| Boiling Point: | 201.7 °C at 760 mmHg |
| Flash Point: | 84.9 °C |
| Solubility: | Insoluble in water |
| Appearance: | White solid or melt |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37-36/37/38-42-20/22 |
| Safety: | 7-26-27-37/39-36/37/39-45-23 |
| Transport Information: | UN 2206 6.1/PG 3 |
| PSA: | 29.43000 |
| LogP: | 3.32610 |
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bis(trichloromethyl) carbonate
- 320-51-4
4-chloro-3-trifluoromethyl-aniline
- 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane | 100% |
| In ethyl acetate at 80℃; for 1h; | 99.2% |
| In ethyl acetate at -5 - 80℃; for 3h; Solvent; | 95% |
- 320-51-4
4-chloro-3-trifluoromethyl-aniline
- 503-38-8
trichloromethyl chloroformate
- 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate
| Conditions | Yield |
|---|---|
| In benzene for 12h; Product distribution / selectivity; Reflux; | |
| for 12h; Reflux; | |
| In benzene for 12h; Reflux; |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In dichloromethane at 50℃; for 16h; |
- 777-37-7
4-chloro-3-(trifluoromethyl)nitrobenzene
- 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| In dichloromethane at 20℃; | 100% |
| In chloroform | 98% |
- 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 | Yield |
|---|---|
| In dichloromethane | 100% |
| 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 | Yield |
|---|---|
| at 20℃; for 20h; Inert atmosphere; | 99% |
- 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate
| Conditions | Yield |
|---|---|
| In tetrahydrofuran at 20℃; | 99% |
| In tetrahydrofuran at 20℃; | 49% |
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Chemistry
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
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.
Safety Profile
Hazard Codes: 
Xn
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
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.