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| CAS No.: | 104-12-1 |
|---|---|
| Name: | 4-Chlorophenyl isocyanate |
| Article Data: | 116 |
| Cas Database | |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4ClNO |
| Molecular Weight: | 153.568 |
| Synonyms: | Chlorophenyl isocyanate;Isocyanic acid, p-chlorophenyl ester;1-Chloro-4-isocyanatobenzene;4-Chloroisocyanatobenzene;4-Chlorophenyl isocyanate;HSDB 1331;NSC 76589;PCPI;p-Chlorfenylisokyanat;p-Chlorfenylisokyanat;para-Chlorophenyl isocyanate; |
| EINECS: | 203-176-9 |
| Density: | 1.26 g/cm3 |
| Melting Point: | 26-29 °C(lit.) |
| Boiling Point: | 204.2 °C at 760 mmHg |
| Flash Point: | 76 °C |
| Solubility: | decomposes in water |
| Appearance: | colorless to light yellow liquid or crystal |
| Hazard Symbols: |
 T+, T, C
|
| Risk Codes: | 25-26-37/38-41-42-52/53 |
| Safety: | 23-26-28-36/37/39-45-61-38-37/39-28A-22 |
| Transport Information: | UN 2811 6.1/PG 2 |
| PSA: | 29.43000 |
| LogP: | 2.30730 |
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- 104142-93-03-Quinolinecarboxylicacid, 1-ethyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-, hydrochloride(1:?)
- 104-14-3Benzenemethanol, a-(aminomethyl)-4-hydroxy-
- 1041439-02-43,9-Diazabicyclo[3.3.1]non-6-ene-6-carboxamide, N-cyclopropyl-7-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-N-[(2,3-dimethylphenyl)methyl]-, (1R,5S)-, methanesulfonate (1:2)
- 124-38-9
carbon dioxide
- 31641-65-3
N-p-chlorophenyltriphenylphosphinimine
- 104-12-1
p-chlorphenylisocyanate
| Conditions | Yield |
|---|---|
| In benzene for 2h; Heating; | 97% |
| Conditions | Yield |
|---|---|
| In ethyl acetate at 0 - 5℃; for 3h; Solvent; Cooling with ice; Reflux; | 92% |
| In 1,2-dichloro-ethane at 70 - 83℃; | 89.4% |
| Stage #1: bis(trichloromethyl) carbonate; 4-chloro-aniline In dichloromethane at 20℃; for 0.5h; Stage #2: With triethylamine In dichloromethane at -35 - 20℃; for 2h; | 84% |
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 3h; | 77.1% |
A
- 104-12-1
p-chlorphenylisocyanate
| Conditions | Yield |
|---|---|
| at 550℃; under 0.002 Torr; | A 8% B 77% |
- 21368-28-5
4-chlorobenzoyl azide
- 104-12-1
p-chlorphenylisocyanate
| Conditions | Yield |
|---|---|
| In toluene for 1.5h; Heating; | 75% |
| In toluene at 100℃; for 1h; Reflux; | |
| Curtius Rearrangement; |
- 17574-84-4
1-methoxy-2-methylprop-1-ene
- 36176-95-1
4-chloro-N-(dimethyl-λ4-sulfanylidene)benzamide
A
- 54573-19-2
4,4-dimethyl-5-methoxy-2-(4-chlorophenyl)-2-oxazoline
B
- 104-12-1
p-chlorphenylisocyanate
C
- 619-56-7
4-chlorobenzamide
| Conditions | Yield |
|---|---|
| In benzene at 35℃; for 1h; Mechanism; Product distribution; Irradiation; other temperatures, other solvents, other concentration of reactant; | A 49% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With di(rhodium)tetracarbonyl dichloride; pyridine hydrochloride In chlorobenzene at 185℃; under 38000 Torr; for 1h; | 49% |
| bis(tetrahydrofurane)oxovanadium(IV) dichloride; (Bu4N) In 1,2-dichloro-benzene at 120℃; under 750.06 Torr; | 18% |
| bis(tetrahydrofurane)oxovanadium(IV) dichloride; (Bu4N) In 1,2-dichloro-benzene at 120℃; under 750.06 Torr; Rate constant; | 18% |
| With pyridine; di(rhodium)tetracarbonyl dichloride; pyridine hydrochloride In chlorobenzene at 205℃; under 50 Torr; for 0.666667h; Yield given; |
- 17738-71-5
2-((4-chlorophenyl)-amino)-2-oxoacetic acid
- 104-12-1
p-chlorphenylisocyanate
| Conditions | Yield |
|---|---|
| With ammonium peroxydisulfate; silver nitrate; copper(II) sulfate In dichloromethane; water at 40℃; for 3h; | 46% |
| With ammonium peroxydisulfate; copper diacetate; silver nitrate In dichloromethane; water at 40℃; for 3h; | 46% |
- 17574-84-4
1-methoxy-2-methylprop-1-ene
- 132401-91-3
3-(4-chlorophenyl)-1,4,2-dioxazol-5-one
A
- 54573-19-2
4,4-dimethyl-5-methoxy-2-(4-chlorophenyl)-2-oxazoline
B
- 104-12-1
p-chlorphenylisocyanate
| Conditions | Yield |
|---|---|
| In dichloromethane Irradiation; | A 9% B 42% |
- 132401-91-3
3-(4-chlorophenyl)-1,4,2-dioxazol-5-one
A
- 54573-19-2
4,4-dimethyl-5-methoxy-2-(4-chlorophenyl)-2-oxazoline
B
- 104-12-1
p-chlorphenylisocyanate
| Conditions | Yield |
|---|---|
| With 1-methoxy-2-methylprop-1-ene In dichloromethane Irradiation; | A 9% B 42% |
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Specification
The IUPAC name of 4-Chlorophenyl isocyanate is 1-chloro-4-isocyanatobenzene. With the CAS registry number 104-12-1, it is also named as Isocyanic acid, p-chlorophenyl ester. The classification codes are Human Data; Skin / Eye Irritant. It is colorless to light yellow liquid or crystal which decomposes in water and is soluble in toluene, xylene and other organic solvents. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.42; (4)ACD/LogD (pH 7.4): 3.42; (5)ACD/BCF (pH 5.5): 234.5; (6)ACD/BCF (pH 7.4): 234.5; (7)ACD/KOC (pH 5.5): 1730.42; (8)ACD/KOC (pH 7.4): 1730.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 40.75 cm3; (14)Molar Volume: 127.8 cm3; (15)Polarizability: 16.15×10-24 cm3; (16)Surface Tension: 41.3 dyne/cm; (17)Enthalpy of Vaporization: 44.05 kJ/mol; (18)Vapour Pressure: 0.266 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 152.998141; (21)MonoIsotopic Mass: 152.998141; (22)Topological Polar Surface Area: 29.4; (23)Heavy Atom Count: 10; (24)Complexity: 146.
Preparation of 4-Chlorophenyl isocyanate: Adding chloroaniline and toluene in the reactor, and stirring to the chloroaniline dissolve. And then passing phosgene at the low-temperature. After passing a certain amount of phosgene, transfer the material into the thermal reactor, and heating to about 105 °C. The materials become transparent, then refluxing a certain time, passing nitrogen gas to remove phosgene. Finally, we can get the product by cooling.
Uses of 4-Chlorophenyl isocyanate: It is used as an intermediate in pesticide and pharmaceutical manufacture. And it also can react with 1-methyl-5-methylsulfanyl-2,3-dihydro-pyrrole to get 1,3-bis-(4-chloro-phenyl)-7-methyl-1,5,6,7-tetrahydro-pyrrolo[2,3-d]pyrimidine-2,4-dione. This reaction needs solvent toluene by heating. The reaction time is 15 hours. The yield is 36%.
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When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed and irritating to respiratory system and skin, so peole should not breathe dust. And it is also harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:Clc1ccc(\N=C=O)cc1
2. InChI:InChI=1/C7H4ClNO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mammal (species unspecified) | LC50 | inhalation | 53mg/m3 (53mg/m3) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 11(4), Pg. 23, 1967. | |
| man | TCLo | inhalation | 800ug/m3/1M (0.8mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Hygiene and Sanitation Vol. 31(7-9), Pg. 481, 1966. |
| mouse | LC50 | inhalation | 53mg/m3 (53mg/m3) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: EXCITEMENT LUNGS, THORAX, OR RESPIRATION: DYSPNEA | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 31(9), Pg. 108, 1966. |
| mouse | LD50 | oral | 450mg/kg (450mg/kg) | "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 38, 1982. | |
| rabbit | LDLo | skin | 6gm/kg (6000mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: MUSCLE WEAKNESS | National Technical Information Service. Vol. OTS0528442, |
| rat | LC50 | inhalation | 113mg/m3/4H (113mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: OTHER CHANGES | National Technical Information Service. Vol. OTS0555462, |
| rat | LD | skin | > 1gm/kg (1000mg/kg) | National Technical Information Service. Vol. OTS0538092, | |
| rat | LD50 | oral | 138mg/kg (138mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: GASTRITIS | National Technical Information Service. Vol. OTS0528437, |
| rat | LDLo | intraperitoneal | 62500ug/kg (62.5mg/kg) | National Technical Information Service. Vol. OTS0538092, |