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| CAS No.: | 56651-57-1 |
|---|---|
| Name: | 4-Methylbenzyl isocyanate |
| Article Data: | 13 |
| Molecular Structure: | |
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| Formula: | C9H9NO |
| Molecular Weight: | 147.177 |
| Synonyms: | 1-(Isocyanatomethyl)-4-methylbenzene;4-Methylbenzyl isocyanide;4-Methylbenzylisocyanate;p-Methylbenzyl isocyanate; |
| Density: | 0.98 g/cm3 |
| Boiling Point: | 221 °C at 760 mmHg |
| Flash Point: | 64.6 °C |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38-42 |
| Safety: | 26-36/37/39 |
| PSA: | 29.43000 |
| LogP: | 1.83080 |
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Specification
The 4-Methylbenzyl isocyanate is an organic compound with the formula C9H9NO. The IUPAC name of this chemical is 1-(isocyanatomethyl)-4-methylbenzene. With the CAS registry number 56651-57-1, it is also named as Benzene, 1-(isocyanatomethyl)-4-methyl-. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. Besides, it is a clear colorless to yellow liquid, which should be stored in a cool and dry place.
Physical properties about 4-Methylbenzyl isocyanate are: (1)ACD/LogP: 3.07; (2)ACD/LogD (pH 5.5): 3.07; (3)ACD/LogD (pH 7.4): 3.07; (4)ACD/BCF (pH 5.5): 126.06; (5)ACD/BCF (pH 7.4): 126.06; (6)ACD/KOC (pH 5.5): 1109.68; (7)ACD/KOC (pH 7.4): 1109.68; (8)#H bond acceptors: 2 ; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 29.43 Å2; (11)Index of Refraction: 1.514; (12)Molar Refractivity: 45.19 cm3; (13)Molar Volume: 149.9 cm3; (14)Polarizability: 17.91×10-24cm3; (15)Surface Tension: 35.1 dyne/cm; (16)Density: 0.98 g/cm3; (17)Flash Point: 64.6 °C; (18)Enthalpy of Vaporization: 45.74 kJ/mol; (19)Boiling Point: 221 °C at 760 mmHg; (20)Vapour Pressure: 0.11 mmHg at 25°C.
Preparation: this chemical can be prepared by p-tolyl-acetyl chloride. This reaction will need reagent trimethylsilyl azide and solvent toluene. The reaction time is 5 hours by heating. The yield is about 69%.
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Uses of 4-Methylbenzyl isocyanate: it can be used to produce 1-(4-chloro-phenyl)-3-(4-methyl-benzyl)-urea . This reaction is a kind of Bromination. It will need reagent 4-chloro-aniline and solvent diethyl ether. The yield is about 94%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin, and it may cause sensitisation by inhalation. When you are using it, wear suitable gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C=N\Cc1ccc(cc1)C
(2)InChI: InChI=1/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
(3)InChIKey: KNYDWDHLGFMGCO-UHFFFAOYAN ; (4)Std. InChI: InChI=1S/C9H9NO/c1-8-2-4-9(5-3-8)6-10-7-11/h2-5H,6H2,1H3
(5)Std. InChIKey: KNYDWDHLGFMGCO-UHFFFAOYSA-N