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| CAS No.: | 102-36-3 |
|---|---|
| Name: | Isocyanic acid 3,4-dichlorophenyl ester |
| Article Data: | 31 |
| Molecular Structure: | |
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|
|
| Formula: | C7H3Cl2NO |
| Molecular Weight: | 188.013 |
| Synonyms: | Isocyanicacid, 3,4-dichlorophenyl ester (6CI,7CI,8CI);1,2-Dichloro-4-isocyanatobenzene;3,4-Dichloroisocyanatobenzene;NSC 76605; |
| EINECS: | 203-026-2 |
| Density: | 1.37 g/cm3 |
| Melting Point: | 40-43 °C |
| Boiling Point: | 118-120 °C (18 mmHg) |
| Flash Point: | 110 °C |
| Solubility: | decomposes in water |
| Appearance: | White to yellow solid |
| Hazard Symbols: |
 T
|
| Risk Codes: | 23-36/37/38-42 |
| Safety: | 22-26-36/37/39-45 |
| Transport Information: | UN 2250 6.1/PG 2 |
| PSA: | 29.43000 |
| LogP: | 2.96070 |
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- 32315-10-9
bis(trichloromethyl) carbonate
- 95-76-1
m,p-dichloroaniline
- 102-36-3
3,4-dichlorophenylisocyanate
| Conditions | Yield |
|---|---|
| With triethylamine In dichloromethane at 0 - 20℃; | 96% |
| In 1,2-dichloro-ethane at 70 - 83℃; | 91.9% |
| With triethylamine In benzene for 3h; Heating; |
| Conditions | Yield |
|---|---|
| With bis(trichloromethyl) carbonate at 80℃; for 3.3h; Temperature; | 94% |
| With ethyl acetate | |
| With sodium hydrogencarbonate In dichloromethane; water; toluene at 0 - 20℃; |
| Conditions | Yield |
|---|---|
| With pyridine; rhodium(III) chloride; bis(acetylacetonate)oxovanadium; 1-methyl-4-nitrobenzene; Azobenzene In chlorobenzene at 175℃; under 60004.8 Torr; for 1h; Product distribution; other reagents; | |
| With pyridine; palladium dichloride In chlorobenzene at 160℃; under 76000 Torr; for 1h; Product distribution; other temperature, effects of adding Fe, V, Mo compounds and other additives on the conversion and selectivity of reaction; | |
| With N,N-diphenylaminobenzene; palladium dichloride at 200℃; under 76000 Torr; Product distribution; selectivity of reaction, combined carbonylation with 3-chloronitrobenzene and azobenzene, influence of bases, salts; |
| Conditions | Yield |
|---|---|
| at 170 - 220℃; Thermodynamic data; ΔH; heat of dissociation; | |
| With hydrogenchloride; potassium chloride at 60.1℃; Kinetics; Further Variations:; Reagents; pH-values; |
- 69413-37-2
3-Methyl-pyrazole-1-carboxylic acid (3,4-dichloro-phenyl)-amide
A
- 1453-58-3
3-Methylpyrazole
B
- 102-36-3
3,4-dichlorophenylisocyanate
| Conditions | Yield |
|---|---|
| With dibutylamine In tetrachloromethane at 40℃; Rate constant; | |
| In 1,4-dioxane at 40℃; Rate constant; var. aprotic solvents; |
| Conditions | Yield |
|---|---|
| With boron trichloride; triethylamine In benzene for 0.5h; Heating; | 97 % Chromat. |
| Conditions | Yield |
|---|---|
| With boron trichloride; triethylamine In benzene for 0.5h; Heating; | 87 % Chromat. |
- 555-37-3
1-Butyl-3-(3,4-dichlorophenyl)-1-methylurea
A
- 110-68-9
N-n-butyl-N-methylamine
B
- 102-36-3
3,4-dichlorophenylisocyanate
| Conditions | Yield |
|---|---|
| With hydrogenchloride; potassium chloride at 60.1℃; Kinetics; Further Variations:; Reagents; |
| Conditions | Yield |
|---|---|
| With sodium azide In toluene for 1h; Heating; | |
| Multi-step reaction with 2 steps 1: sodium azide / acetone / 0.5 h / 0 °C 2: toluene / 1 h / 100 °C / Reflux View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: thionyl chloride 2: sodium azide / toluene / 1 h / Heating View Scheme |
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Specification
The IUPAC name of Isocyanic acid-3,4-dichlorophenyl ester is 1,2-dichloro-4-isocyanatobenzene. With the CAS registry number 102-36-3, it is also named as 3,4-Dichlorophenyl isocyanate. The product's categories are Aromatic Isocyanates; Isocyanates; Nitrogen Compounds; Organic Building Blocks. It is white to yellow solid which is soluble in toluene, chlorobenzene and other solvents. Additionally, Isocyanic acid-3,4-dichlorophenyl ester is highly toxic and flammable. It will produce toxic chloride and nitric oxide gas when buring. So the storage environment should be ventilate, low-temperature and dry. Keep it separate from oxidant, acid and food.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 4.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.01; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 658.37; (6)ACD/BCF (pH 7.4): 658.37; (7)ACD/KOC (pH 5.5): 3622.94; (8)ACD/KOC (pH 7.4): 3622.94; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1 ; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 45.36 cm3; (14)Molar Volume: 137.2 cm3; (15)Polarizability: 17.98×10-24 cm3; (16)Surface Tension: 43.7 dyne/cm; (17)Enthalpy of Vaporization: 47.03 kJ/mol; (18)Vapour Pressure: 0.0553 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 186.959169; (21)MonoIsotopic Mass: 186.959169; (22)Topological Polar Surface Area: 29.4; (23)Heavy Atom Count: 11; (24)Complexity: 179.
Preparation of Isocyanic acid-3,4-dichlorophenyl ester: It can be derived from the reaction of 3,4-dichloro-aniline and phosgene.
Uses of Isocyanic acid-3,4-dichlorophenyl ester: It is used as a chemical intermediate and in organic synthesis. And it is also used as intermediate of herbicide linuron, monuron and diuron. In addition, this chemical can react with [1,2,3,4]thiatriazol-5-ylamine to get 1-(3,4-dichloro-phenyl)-3-[2-(3,4-dichloro-phenyl)-3-oxo-2,3-dihydro-[1,2,4]thiadiazol-5-yl]-urea. This reaction needs reagent pyridine at temperature of 10-15 °C. The reaction time is 24 hours. The yield is 98%.
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When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation,s o people should not breathe dust. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 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)cc1Cl
2. InChI:InChI=1/C7H3Cl2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 140mg/m3/2H (140mg/m3) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 931, 1986. | |
| rat | LC50 | inhalation | 2700mg/m3/4H (2700mg/m3) | SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ATAXIA GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS | National Technical Information Service. Vol. OTS0571316, |
| rat | LD | skin | > 5gm/kg (5000mg/kg) | National Technical Information Service. Vol. OTS0533572, | |
| rat | LD50 | oral | 91mg/kg (91mg/kg) | National Technical Information Service. Vol. OTS0528439, | |
| rat | LDLo | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. OTS0538092, |