2-Methylbenzyl isocyanate supplier

Name
2-METHYLBENZYL ISOCYANATE
EINECS
CAS No. 56651-58-2
Article Data3
CAS DataBase
Density 0.98 g/cm³
Solubility
Melting Point
Formula C₉H₉NO
Boiling Point 223.6 °C at 760 mmHg
Molecular Weight 147.177
Flash Point 65.6 °C
Transport Information
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;
PSA 29.43000
LogP 1.83080

Synthetic route

: 10166-09-3
(o-tolyl)acetyl chloride

: 56651-58-2
R-(+)-methylbenzyl isocyanate

Conditions

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

: o-Tolyl-acetyl azide

: 56651-58-2
R-(+)-methylbenzyl isocyanate

Conditions

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

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

...Expand

: 644-36-0
o-methylphenylacetic acid

: 56651-58-2
R-(+)-methylbenzyl isocyanate

Conditions

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

Conditions	Yield
In toluene for 4h; Reflux;

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 1099-45-2
ethyl (triphenylphosphoranylidene)acetate

: C31H30NO3P

Conditions

Conditions	Yield
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

Conditions	Yield
In diethyl ether	92%

: 946837-64-5
benzo[d]oxazol-2-yl-(4-hydroxyphenyl)methanone

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: C23H18N2O4

Conditions

Conditions	Yield
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

Conditions	Yield
In diethyl ether	79%

: 1430093-77-8
C33H41N5O2

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: LLW62

Conditions

Conditions	Yield
In dichloromethane; acetonitrile at 20℃; for 2h; Inert atmosphere;	75%

: 51-17-2
benzoimidazole

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: N-(o-tolylmethyl)benzimidazole-1-carboxamide

Conditions

Conditions	Yield
With dmap In pyridine at 20℃; for 5h; Inert atmosphere;	66%

: 18978-78-4
2-methyl-8-aminoquinoline

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: C19H19N3O

Conditions

Conditions	Yield
In toluene at 20℃; Inert atmosphere;	65%

: 934-32-7
1H-benzimidazol-2-amine

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 2-amino-N-(o-tolylmethyl)benzimidazole-1-carboxamide

Conditions

Conditions	Yield
With dmap In pyridine at 20℃; for 5h; Inert atmosphere;	64%

: 438049-39-9
S-4-hydroxybenzyl 4-tert-butoxycarbonylpiperazine-1-thiocarboxylate

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 438047-15-5
S-4-[[(2-Methylbenzyl)amino]carbonyl]oxybenzyl piperazine-1-thiocarboxylate hydrochloride

Conditions

Conditions	Yield
	62.1%

: 106-47-8
4-chloro-aniline

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 92308-84-4
1-(4-Chloro-phenyl)-3-(2-methyl-benzyl)-urea

Conditions

Conditions	Yield
In diethyl ether	60%

: 2634-33-5
1,2-benzisothiazolin-3-one

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 3-oxo-3H-benzo[d]isothiazole-2-carboxylic acid 2-methylbenzylamide

Conditions

Conditions	Yield
In tetrahydrofuran at 45℃; for 1h;	56%

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 90563-68-1
2-(4-hydroxyphenyl)-4,5-dihydro-1,3-thiazole

: 1165760-77-9
(2-methyl)-benzylcarbamic acid 4-(4,5-dihydrothiazol-2-yl)phenyl ester

Conditions

Conditions	Yield
With triethylamine In toluene for 2.5h; Inert atmosphere; Reflux;	53%

: 266680-09-5
ethyl 5-cyano-6-(piperazin-1-yl)-2-(trifluoromethyl)nicotinate

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: ethyl 5-cyano-6-(4-{[(2-methylbenzyl)amino]carbonyl}piperazin-1-yl)-2-(trifluoromethyl)nicotinate

Conditions

Conditions	Yield
In tetrahydrofuran at 20℃; for 16h;	53%

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 28491-61-4
6-chloro-4-methyl-1,2-dihydro-pyrazolo[3,4-b]pyridin-3-one

: 6-chloro-4-methyl-3-oxo-1,3-dihydropyrazolo[3,4-b]pyridine-2-carboxylic acid 2-methylbenzylamide

Conditions

Conditions	Yield
In tetrahydrofuran; N,N-dimethyl-formamide at 20℃;	51%

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 276702-20-6
3-amino-6-chloro-2-hydroxybenzenesulfonamide

: 361378-87-2
N-(3-aminosulfonyl4-chloro-2-hydroxyphenyl)-N'-(2-methyl)benzylurea

Conditions

Conditions	Yield
In N,N-dimethyl-formamide	50%

: 81428-58-2
4-(4,5-dihydro-2-oxazolyl)phenol

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 1165760-91-7
(2-methyl)-benzylcarbamic acid 4-(4,5-dihydrooxazol-2-yl)phenyl ester

Conditions

Conditions	Yield
With triethylamine In toluene for 2.5h; Inert atmosphere; Reflux;	50%

: 59-49-4
2-Benzoxazolinone

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 2-oxo-benzooxazol-3-carboxylic acid 2-methyl-benzylamide

Conditions

Conditions	Yield
In 1,4-dioxane at 60℃;	36%

: 60832-72-6
2,3-dihydro[1,3]oxazolo[4,5-b]pyridin-2-one

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 2-oxo-oxazolo[4,5-b]pyridine-3-carboxylic acid 2-methyl-benzylamide

Conditions

Conditions	Yield
In tetrahydrofuran at 70℃; for 10h;	26%

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 143818-55-7
3,3-diethyl-4-<<4-<(1,1-dimethylethoxy)carbonyl>phenyl>oxy>-2-azetidinone

: 4-[3,3-Diethyl-1-(2-methyl-benzylcarbamoyl)-4-oxo-azetidin-2-yloxy]-benzoic acid tert-butyl ester

Conditions

Conditions	Yield
With dmap; triethylamine In dichloromethane for 24h;

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 143818-85-3
4-[3,3-Diethyl-1-(2-methyl-benzylcarbamoyl)-4-oxo-azetidin-2-yloxy]-benzoic acid

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: triethylamine, 4-(dimethylamino)pyridine / CH2Cl2 / 24 h 2: trifluoroacetic acid, anisole / 1 h / 0 °C View Scheme

: 320365-82-0
4amino-6-methoxy-7-(-methylpiperidin-4-ylmethoxy)quinazoline

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 320364-75-8
1-[6-methoxy-7-(N-methylpiperidin-4-ylmethoxy)quinazolin-4-yl]-3-(2-methylbenzyl)urea

: 7364-25-2, 100922-96-1, 70010-33-2
1H-indazol-3-ol

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 787578-91-0
3-oxo-1,3-dihydro-indazole-2-carboxylic acid 2-methylbenzylamide

Conditions

Conditions	Yield
In tetrahydrofuran

: 56651-58-2
R-(+)-methylbenzyl isocyanate

A: 1-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-3-(2-methylbenzyl)urea

B: 1-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-3-(2-methylbenzyl)urea

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: toluene / 20 °C / Inert atmosphere 2: C41H49N4O11PS; diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate / dichloromethane / 24 h / 20 °C View Scheme

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: 1-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)-3-(2-methylbenzyl)urea

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: toluene / 20 °C / Inert atmosphere 2: acetic acid; sodium cyanoborohydride / 20 °C View Scheme

: C16H27N2O2(1+)*Cl(1-)

: 56651-58-2
R-(+)-methylbenzyl isocyanate

: C25H36N3O3(1+)*Cl(1-)

Conditions

Conditions	Yield
With triethylamine In dichloromethane at 20℃; for 12h;	0.96 g

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%.

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.

Product Name

2-METHYLBENZYL ISOCYANATE

Synthetic route

2-Methylbenzyl isocyanate Specification

Related Products

Hot Products