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

Name
4-Chloro-3-(trifluoromethyl)phenyl isocyanate
EINECS -0
CAS No. 327-78-6
Article Data35
CAS DataBase
Density 1.4 g/cm³
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
Hazard Symbols Xn
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;
PSA 29.43000
LogP 3.32610

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

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%

: 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

Conditions	Yield
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

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

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

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

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

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

Conditions	Yield
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

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

: 288-32-4
1H-imidazole

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1187086-96-9
N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-imidazole-1-carboxamide

Conditions

Conditions	Yield
In chloroform at 0 - 20℃; for 2h;	98%

: 1160825-66-0
7-(4-amino-2-methoxyphenoxy)-1H-imidazo[4,5-b]pyridin-2(3H)-one

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1160825-37-5
1-(4-(2,3-dihydro-2-oxo-1H-imidazo[4,5-b]pyridin-7-yloxy)-3-methoxyphenyl)-3-(4-chloro-3-(trifluoromethyl)phenyl)urea

Conditions

Conditions	Yield
In tetrahydrofuran at 20℃; for 14h;	98%

: 4-(4-aminophenoxy)-N-cyclopentylpyridine-2-carboxamide

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-cyclopentylpyridine-2-carboxamide

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 16h; Inert atmosphere;	98%

: 39959-54-1
3-bromobenzylamine hydrochloride

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 847606-86-4
1-(3-bromo-benzyl)-3-(4-chloro-3-trifluoromethyl-phenyl)-urea

Conditions

Conditions	Yield
With triethylamine In acetonitrile at 0 - 20℃; for 3h;	97.8%

: 26177-43-5
3-nitrobenzylamine hydrochloride

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 847606-82-0
1-(4-chloro-3-trifluoromethyl-phenyl)-3-(3-nitro-benzyl)-urea

Conditions

Conditions	Yield
With triethylamine In N,N-dimethyl-formamide; acetonitrile at 0 - 20℃; for 2h;	97%

: 2634-33-5
1,2-benzisothiazolin-3-one

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1437999-63-7
N-[4-chloro-3-(trifluoromethyl)phenyl]benzisothiazol-3-one-2-amide

Conditions

Conditions	Yield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;	97%

: C11H14BrN5

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: C19H17BrClF3N6O

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 3h;	96.5%

: 685533-75-9
3-(4-pyridinyloxy)benzylamine

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 685533-66-8
1-(4-chloro-3-trifluoromethylphenyl)-3-[3-(4-pyridinyloxy)benzyl]urea

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 2h;	96%

: 284462-37-9
4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 284461-73-0
sorafenib

Conditions

Conditions	Yield
With zirconia grinding balls In acetonitrile for 4h; Milling;	96%
In ethyl acetate at 20 - 30℃; Large scale;	94.2%
In dichloromethane	93%

: 284462-37-9
4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide

: 104-15-4
toluene-4-sulfonic acid

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: sorafenib tosylate

Conditions

Conditions	Yield
Stage #1: 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide; 4-chloro-3-(trifluoromethyl)phenyl isocyanate In ethyl acetate at 40 - 71℃; for 0.5h; Stage #2: toluene-4-sulfonic acid In water; ethyl acetate at 71℃; for 0.666667h; Product distribution / selectivity;	96%
Stage #1: 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide; 4-chloro-3-(trifluoromethyl)phenyl isocyanate In butanone at 20 - 85℃; Stage #2: toluene-4-sulfonic acid In butanone at 20℃;	88%
Stage #1: 4-(4-aminophenoxy)-N-methylpyridine-2-carboxamide; 4-chloro-3-(trifluoromethyl)phenyl isocyanate In tetrahydrofuran at 25 - 64℃; for 0.5h; Stage #2: toluene-4-sulfonic acid In tetrahydrofuran at 64℃; Product distribution / selectivity;	81.6%

...Expand

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 502649-25-4
tert-butyl 4-(3-methoxy-4-(1H-pyrazol-4-yl)benzoyl)-3-phenylpiperazine-1-carboxylate

: 4-tert-butoxycarbonyl-1-[(4-chloro-3-trifluoromethylphenyl)-aminocarbonyl]-2-phenylpiperazine

Conditions

Conditions	Yield
In dichloromethane at 20℃;	96%

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 120737-59-9
3-methyl-piperazine-1-carboxylic acid tert-butyl ester

: 4-tert-Butoxycarbonyl-1-[(4-chloro-3-trifluoromethylphenyl)-aminocarbonyl]-2-methylpiperazine

Conditions

Conditions	Yield
In dichloromethane at 20℃;	96%

: 539-80-0
Tropone

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1,3-bis(4-chloro-3-(trifluoromethyl)phenyl)-3,6-dihydrocyclohepta[d]imidazol-2(1H)-one

Conditions

Conditions	Yield
In Triethylene glycol dimethyl ether at 180℃; for 1h;	96%
In Triethylene glycol dimethyl ether at 180℃; for 1h;	96%
In Triethylene glycol dimethyl ether at 20 - 180℃; for 1h; Sealed tube; Green chemistry;	70%

: 100-01-6
4-nitro-aniline

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 370-52-5
1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(4-nitrophenyl)urea

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 24h;	96%
In dichloromethane at 20℃; for 48h;	90%
In dichloromethane at 20℃; for 24h;	73%
In tetrahydrofuran at 20℃; for 2h;

: 1189975-18-5
4-(4-aminophenoxy)-2-pyridine-(N-(methyl-d3))carboxamide

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1130115-44-4
N-(4-chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-(methyl-d3)aminoformyl)-4-pyridyloxy)phenyl)urea

Conditions

Conditions	Yield
In dichloromethane; dimethyl sulfoxide at 20℃; for 0.333333h; Inert atmosphere;	95.4%
In dichloromethane; dimethyl sulfoxide at 20℃; for 0.333333h; Inert atmosphere;	95.4%
In dichloromethane; dimethyl sulfoxide at 20℃; for 0.166667h; Inert atmosphere; Large scale;	95.4%

: 1474012-29-7
C18H18N2O2S

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1474012-34-4
N-[(+/-)-1-phenylethyl]-{6-[3-(4-chloro-3-(trifluoromethyl)phenyl)urea]naphthalen-2-yl}sulfonamide

Conditions

Conditions	Yield
In tetrahydrofuran at 0 - 20℃; for 0.2h; Inert atmosphere;	95.4%

: 757251-59-5
methyl 4‐(4‐aminophenoxy)picolinate

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 573673-43-5
methyl 4‐(4‐(3‐(4‐chloro‐3‐(trifluoromethyl)phenyl)ureido)phenoxy)picolinate

Conditions

Conditions	Yield
In dichloromethane at 0 - 20℃; Inert atmosphere;	95%
In dichloromethane at 0 - 20℃; for 22h;	85%
In dichloromethane at 20℃; for 2h;	76%
In dichloromethane at 0 - 20℃;	5.9 g

: 123-30-8
4-amino-phenol

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1129683-83-5
4-[ ({[4-chloro-3-(trifluoromethyl)phenyl]amino}carbonyl)amino]phenol

Conditions

Conditions	Yield
In acetonitrile at 20℃; for 3h;	95%
In acetonitrile	95%
In dichloromethane at 20℃; for 16h;	94%

: 757251-39-1
4-(4-amino-3-fluorophenoxy)pyridine-2-carboxylic acid methyl amide

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 755037-03-7
regorafenib

Conditions

Conditions	Yield
In ethyl acetate at 20℃; for 1.5h;	94.5%
In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere;	90%
In dichloromethane for 24h;	87%

: Boc-tryptophan

: 120-57-0
piperonal

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: C27H17ClN3O4F3

Conditions

Conditions	Yield
Multistep reaction.;	94%

...Expand

: C12H11FN2O

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: C20H14ClF4N3O2

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 1h;	94%

: 884340-41-4
4-(4-amino-3-(methylthio)phenoxy)-3-nitropyridin-2-amine

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 884340-42-5
1-[4-(2-amino-3-nitropyridin-4-yloxy)-2-(methylthio)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

Conditions

Conditions	Yield
at 20℃; for 20h; Inert atmosphere;	93%

: 4-(4-aminophenyl)-1H-thieno[3,4-b][1,4]diazepine-2(3H)-one

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: 1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(4-(2-oxo-2,3-dihydro-1H-thieno[3,4-b][1,4]diazepin-4-yl)-phenyl)urea

Conditions

Conditions	Yield
In tetrahydrofuran at 20℃; for 12h;	93%
In tetrahydrofuran at 20℃;	93%

: N‐(2‐(tritylthio)ethyl)‐4‐(4‐aminophenoxy)picolinamide

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: N‐(2‐(tritylthio)ethyl)‐4‐(4‐(3‐(4‐chloro‐3‐(trifluoromethyl)phenyl)ureido)phenoxy)picolinamide

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 2h;	93%

: C37H31N3O2S

: 327-78-6
4-chloro-3-(trifluoromethyl)phenyl isocyanate

: N‐(2‐(tritylthio)ethyl)‐4‐(4‐(3‐(4‐chloro‐3‐(trifluoromethyl)phenyl)ureido)phenoxy)picolinamide

Conditions

Conditions	Yield
In dichloromethane at 20℃; for 2h; Cooling with ice;	93%

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: Harmful 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

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.

Product Name

4-Chloro-3-(trifluoromethyl)phenyl isocyanate

Synthetic route

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

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

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

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

Related Products

Hot Products