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| CAS No.: | 31027-31-3 |
|---|---|
| Name: | 4-Isopropylphenyl isocyanate |
| Article Data: | 17 |
| Molecular Structure: | |
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| Formula: | C10H11NO |
| Molecular Weight: | 161.203 |
| Synonyms: | Isocyanicacid, p-isopropylphenyl ester (8CI);1-Isocyanato-4-isopropylbenzene;4-(1-Methylethyl)phenylisocyanate;p-Cumenylisocyanate;p-Isopropylphenyl isocyanate; |
| EINECS: | 250-439-9 |
| Density: | 0.97 g/cm3 |
| Boiling Point: | 216.1 °C at 760 mmHg |
| Flash Point: | 75.2 °C |
| Solubility: | decomposes in water |
| Appearance: | clear colorless to yellow or orange liquid |
| Hazard Symbols: |
 Xn,  Xi,  T+
|
| Risk Codes: | 20/21/22-36/37/38-42-34-26 |
| Safety: | 26-36-45-36/37/39-23 |
| Transport Information: | UN 2206 6.1/PG 3 |
| PSA: | 29.43000 |
| LogP: | 2.77730 |
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Specification
The IUPAC name of 4-Isopropylphenyl isocyanate is 1-isocyanato-4-propan-2-ylbenzene. With the CAS registry number 31027-31-3, it is also named as benzene, 1-isocyanato-4-(1-methylethyl)-. The product's categories are Isopropyl; Isocyanates; Nitrogen Compounds; Organic Building Blocks. It is clear colorless to yellow or orange liquid which is obtained by the reaction of 4-isopropyl aniline and phosgene. Additionally, this chemical should be sealed in the contianer and keep in cold storage.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.92; (4)ACD/LogD (pH 7.4): 3.92; (5)ACD/BCF (pH 5.5): 562.28; (6)ACD/BCF (pH 7.4): 562.28; (7)ACD/KOC (pH 5.5): 3236.06; (8)ACD/KOC (pH 7.4): 3236.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.512; (13)Molar Refractivity: 49.61 cm3; (14)Molar Volume: 165.1 cm3; (15)Polarizability: 19.66×10-24 cm3; (16)Surface Tension: 33 dyne/cm; (17)Enthalpy of Vaporization: 45.24 kJ/mol; (18)Vapour Pressure: 0.143 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 161.084064; (21)MonoIsotopic Mass: 161.084064; (22)Topological Polar Surface Area: 29.4; (23)Heavy Atom Count: 12; (24)Complexity: 174.
Uses of 4-Isopropylphenyl isocyanate: It is used as intermediate of herbicide isoproturon. And it also can react with ethyloxirane to get 3-(4-isopropylphenyl)-2-oxo-5-ethyloxazolidine. This reaction needs reagent LiBr and n-Bu3PO and solvent xylene by heating. The reaction time is 2 hours. The yield is 86%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe vapour. 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. S45: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:O=C=N/c1ccc(cc1)C(C)C
2. InChI:InChI=1/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3