- 2-Methylbenzyl alcohol
- 2-Methylbenzyl bromide
- 2-Methylbenzyl chloride
- 2-Methylbenzyl cyanide
- 2-Methylbenzyl isocyanate
- 2-Methylbenzylamine
- 56651-60-6Benzene,1-(isocyanatomethyl)-4-methoxy-
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Cas Database |
| Name |
2-Methylbenzyl isocyanate |
EINECS | N/A |
| CAS No. | 56651-58-2 | Density | 0.98 g/cm3 |
| PSA | 29.43000 | LogP | 1.83080 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C9H9NO | Boiling Point | 223.6 °C at 760 mmHg |
| Molecular Weight | 147.177 | Flash Point | 65.6 °C |
| Transport Information | N/A | Appearance | clear colorless to yellow liquid |
| Safety | 26-39 | Risk Codes | 22-37/38-41 |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
1-(Isocyanatomethyl)-2-methylbenzene;2-Methylbenzyl isocyanate;o-Methylbenzyl isocyanate; |
Article Data | 3 |
2-Methylbenzyl isocyanate Synthetic route
- 10166-09-3
(o-tolyl)acetyl chloride
- 56651-58-2
R-(+)-methylbenzyl isocyanate
| Conditions | Yield |
|---|---|
| With trimethylsilylazide In toluene for 5h; Heating; | 63% |
| Multi-step reaction with 2 steps 1: NaN3 / acetone; H2O / 0.5 h / 0 - 5 °C 2: CHCl3 / 0.5 h / Heating View Scheme |
- 56651-58-2
R-(+)-methylbenzyl isocyanate
| Conditions | Yield |
|---|---|
| In chloroform for 0.5h; Heating; |
- 7093-91-6
chloromethyl isocyanate
- 108-88-3
toluene
A
- 552-45-4
1-chloromethyl-2-methylbenzene
B
- 56651-58-2
R-(+)-methylbenzyl isocyanate
C
- 104-82-5
4-Methylbenzyl chloride
D
- 56651-57-1
4-tolylmethyl isocyanate
| Conditions | Yield |
|---|---|
| With iron(III) chloride at 40 - 150℃; for 2h; | A n/a B 23 % Spectr. C n/a D n/a |
| With iron(III) chloride at 40 - 150℃; for 2h; | A n/a B 20 % Spectr. C n/a D n/a |
- 644-36-0
o-methylphenylacetic acid
- 56651-58-2
R-(+)-methylbenzyl isocyanate
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: oxalyl chloride, dimethylformamide / CH2Cl2 / 0.42 h 2: NaN3 / acetone; H2O / 0.5 h / 0 - 5 °C 3: CHCl3 / 0.5 h / Heating View Scheme |
- 89-93-0
ortho-methylbenzylamine
- 32315-10-9
bis(trichloromethyl) carbonate
- 56651-58-2
R-(+)-methylbenzyl isocyanate
| Conditions | Yield |
|---|---|
| In toluene for 4h; Reflux; |
| Conditions | Yield |
|---|---|
| In 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere; Sealed tube; | 96% |
| Conditions | Yield |
|---|---|
| In diethyl ether | 92% |
- 946837-64-5
benzo[d]oxazol-2-yl-(4-hydroxyphenyl)methanone
- 56651-58-2
R-(+)-methylbenzyl isocyanate
| Conditions | Yield |
|---|---|
| With triethylamine In toluene at 20℃; for 12h; | 90% |
| Conditions | Yield |
|---|---|
| In diethyl ether | 79% |
| Conditions | Yield |
|---|---|
| In dichloromethane; acetonitrile at 20℃; for 2h; Inert atmosphere; | 75% |
2-Methylbenzyl isocyanate Specification
The CAS register number of 2-Methylbenzyl isocyanate is 56651-58-2. It also can be called as Benzene,1-(isocyanatomethyl)-2-methyl- and the systematic name about this chemical is 1-(isocyanatomethyl)-2-methylbenzene. The molecular formula of this chemical is C9H9NO and the molecular weight is 147.17. It belongs to the following product categories which include Isocyanates; Nitrogen Compounds; Organic Building Blocks and so on.
Physical properties about 2-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: 29.43Å2; (11)Index of Refraction: 1.514; (12)Molar Refractivity: 45.19 cm3; (13)Molar Volume: 149.9 cm3; (14)Polarizability: 17.91x10-24cm3; (15)Surface Tension: 35.1 dyne/cm; (16)Flash Point: 65.6 °C; (17)Enthalpy of Vaporization: 46.01 kJ/mol; (18)Boiling Point: 223.6 °C at 760 mmHg; (19)Vapour Pressure: 0.0955 mmHg at 25°C.
Preparation: 2-Methylbenzyl isocyanate can be prepared by o-tolyl-acetyl chloride at heating. This reaction will need reagent trimethylsilyl azide and solvent toluene. The reaction time is 5 hour(s). The yield is about 63%.
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Uses of 2-Methylbenzyl isocyanate :it can be used to produce 1-benzyl-3-(2-methyl-benzyl)-urea with benzylamine. This reaction will need solvent diethyl ether. The yield is about 79%.
.jpg)
When you are using 2-Methylbenzyl isocyanate, please be cautious about it as the following:
It is harmful if swallowed. 2-Methylbenzyl isocyanate is irritating to respiratory system and skin. It has risk of serious damage to the eyes. When you are using it, wear eye / face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES:O=C=N\Cc1ccccc1C;
(2)Std. InChI:InChI=1S/C9H9NO/c1-8-4-2-3-5-9(8)6-10-7-11/h2-5H,6H2,1H3;
(3)Std. InChIKey:VNHPWTGETWKSLP-UHFFFAOYSA-N.
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