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56651-58-2

Basic Information
CAS No.: 56651-58-2
Name: 2-METHYLBENZYL ISOCYANATE
Article Data: 3
Molecular Structure:
Molecular Structure of 56651-58-2 (2-METHYLBENZYL ISOCYANATE)
Formula: C9H9NO
Molecular Weight: 147.177
Synonyms: 1-(Isocyanatomethyl)-2-methylbenzene;2-Methylbenzyl isocyanate;o-Methylbenzyl isocyanate;
Density: 0.98 g/cm3
Boiling Point: 223.6 °C at 760 mmHg
Flash Point: 65.6 °C
Appearance: clear colorless to yellow liquid
Hazard Symbols: HarmfulXn
Risk Codes: 22-37/38-41
Safety: 26-39
PSA: 29.43000
LogP: 1.83080
Synthetic route
10166-09-3

(o-tolyl)acetyl chloride

56651-58-2

R-(+)-methylbenzyl isocyanate

Conditions
ConditionsYield
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

o-Tolyl-acetyl azide

56651-58-2

R-(+)-methylbenzyl isocyanate

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In toluene for 4h; Reflux;
56651-58-2

R-(+)-methylbenzyl isocyanate

1099-45-2

ethyl (triphenylphosphoranylidene)acetate

C31H30NO3P

Conditions
ConditionsYield
In 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere; Sealed tube;96%
56651-58-2

R-(+)-methylbenzyl isocyanate

62-53-3

aniline

92277-79-7

1-(2-methylbenzyl)-3-phenylurea

Conditions
ConditionsYield
In diethyl ether92%
946837-64-5

benzo[d]oxazol-2-yl-(4-hydroxyphenyl)methanone

56651-58-2

R-(+)-methylbenzyl isocyanate

C23H18N2O4

Conditions
ConditionsYield
With triethylamine In toluene at 20℃; for 12h;90%
56651-58-2

R-(+)-methylbenzyl isocyanate

100-46-9

benzylamine

92277-81-1

1-benzyl-3-(2-methylbenzyl)urea

Conditions
ConditionsYield
In diethyl ether79%
1430093-77-8

C33H41N5O2

56651-58-2

R-(+)-methylbenzyl isocyanate

LLW62

Conditions
ConditionsYield
In dichloromethane; acetonitrile at 20℃; for 2h; Inert atmosphere;75%
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    2-METHYLBENZYL ISOCYANATE Basic information Product Name: 2-METHYLBENZYL ISOCYANATE Synonyms: 2-METHYLBENZYL ISOCYANATE;2-Methylbenzyl isocyanate,98%;2-Methylbenzyl isocyanate 98%;1-(isocyanatomethyl)-2-m

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    1-(isocyanatomethyl)-2-methylbenzene

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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%.

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%.

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.