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1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE
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Name

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE

 EINECS N/A
CAS No. 2094-99-7 Density 0.94g/cm3
PSA 29.43000 LogP 3.29060
Solubility N/A Melting Point N/A
Formula C13H15 N O Boiling Point 325.5°Cat760mmHg
Molecular Weight 201.268 Flash Point 133.3°C
Transport Information N/A Appearance N/A
Safety Poison by inhalation. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx. Risk Codes 26-34-42/43-48/20-50/53
Molecular Structure Molecular Structure of 2094-99-7 (3-ISOPROPENYL-ALPHA,ALPHA-DIMETHYLBENZYL ISOCYANATE) Hazard Symbols
Synonyms

Isocyanicacid, m-isopropenyl-a,a-dimethylbenzyl ester (7CI,8CI);1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene;1-(1-Isocyanato-1-methylethyl)-3-isopropenylbenzene; 3-Isopropenyl-a,a-dimethylbenzyl isocyanate; 3-Isopropenyl-a,a'-dimethylbenzyl isocyanate; Cytec TMI;Dimethyl-m-isopropenylbenzyl isocyanate; TMI; Takenate TMI; m-Isopropenyl-a,a-dimethylbenzyl isocyanate; m-Isopropenylcumylisocyanate; m-Isopropenyldimethylbenzyl isocyanate; m-TMI; meta-TMI; a,a-Dimethyl-m-isopropenylbenzyl isocyanate

Article Data 4

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE Synthetic route

75-13-8

isocyanic acid

3748-13-8

1,3-bis(1-methylethenyl)-benzene

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

Conditions
ConditionsYield
With monoammonium para-toluenesulfonate In toluene

stannous octoate

150-76-5

4-methoxy-phenol

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

C19H30N2O

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

Conditions
ConditionsYield
In chloroform-d1 at 20℃; for 12h; Equilibrium constant;
Multi-step reaction with 3 steps
1: chloroform-d1 / 360 h / 20 °C
2: chloroform-d1 / 360 h / 20 °C
3: chloroform-d1 / 16 h / 37 °C
View Scheme

C18H28N2O

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: chloroform-d1 / 360 h / 20 °C
2: chloroform-d1 / 16 h / 37 °C
View Scheme

C18H28N2O

111-36-4

n-butyl isocyanide

A

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

B

C11H24N2O

Conditions
ConditionsYield
In chloroform-d1 at 37℃; for 16h;
2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

17869-07-7

1-amino-4-hydroxy-2-(2'-hydroxyethoxy)-anthraquinone

C29H28N2O6

Conditions
ConditionsYield
dibutyltin dilaurate In toluene at 90℃; for 2h; Heating / reflux;100%
16033-73-1

2,7,9,14-tetraoxo-3,6,10,13-tetraoxa-1(1),8(1,4),15(1)-tribenzena-pentadecaphane-14,154-dicarboxylic acid bis-(2-hydroxy-ethyl ester)

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

1356927-82-6

C58H60N2O16

Conditions
ConditionsYield
With dibutyltin dilaurate In tetrahydrofuran at 80℃; for 5h; Inert atmosphere;100%
959-26-2

Bis(2-Hydroxyethyl)terephthalat

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

1356927-80-4

C38H44N2O8

Conditions
ConditionsYield
With dibutyltin dilaurate In tetrahydrofuran at 80℃; for 5h; Inert atmosphere;100%
2144-69-6

bis(2-hydroxy ethyl terephthaloyl) ethylene

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

1356927-81-5

C48H52N2O12

Conditions
ConditionsYield
With dibutyltin dilaurate In tetrahydrofuran at 80℃; for 5h; Inert atmosphere;100%
827027-25-8

N,N,N-trimethyl-N-(2-hydroxyethyl)ammonium bis(trifluoromethanesulfonyl)imide

2094-99-7

1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene

2-[N-(m-isopropenyl-α,α-dimethylbenzyl)carbamoyloxy]ethyltrimethylammonium bis(trifluoromethanesulfonyl)imide

Conditions
ConditionsYield
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 60℃; for 3h;98.37%

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE Chemical Properties

Synonyms:1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)-benzen;1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene;1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)-Benzene;1-(1-isocyanato-1-methyl-ethyl)-3-isopropenyl-benzene;2-(3-isopropenyl-phenyl)-2-methyl-ethylisocyanate;alpha,alpha-dimethyl-m-isopropenylbenzylisocyanate;isocyanicacid,m-isopropenyl-alpha,alpha-dimethylbenzylester;m-tetramethylxyleneisocyanate
Molecular formula:C13H15NO
Molecular Weight:201.26
EINECS: 402-440-2
Boiling point:268-271 °C(lit.)
Fp:>230 °F
density:1.018 g/mL at 25 °C(lit.)
refractive index:n:20/D 1.53(lit.)

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE Toxicity Data With Reference

1.   

orl-rat LD50:3410 mg/kg

   JACTDZ    Journal of the American College of Toxicology. 1 (1990),43.
2.   

ihl-gpg LC50:750 mg/m3/1H

   JACTDZ    Journal of the American College of Toxicology. 1 (1990),43.

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE Safety Profile

Poison by inhalation. Moderately toxic by ingestion. When heated to decomposition it emits toxic vapors of NOx.

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE's Risk Statements:
26:  Very Toxic by inhalation 
34:  Causes burns 
42/43:  May cause sensitization by inhalation and skin contact 
48/20:  Harmful: danger of serious damage to health by prolonged exposure through inhalation 
50/53:  Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment 

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE's Safety Statements:
7:  Keep container tightly closed 
15:  Keep away from heat 
28:  After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer)
38:  In case of insufficient ventilation, wear suitable respiratory equipment 
45:  In case of accident or if you feel unwell, seek medical advice immediately (show label where possible) 
60:  This material and/or its container must be disposed of as hazardous waste 
61:  Avoid release to the environment. Refer to special instructions safety data sheet 
36/37/39:  Wear suitable protective clothing, gloves and eye/face protection 

Hazard Codes:T+,N
RIDADR:UN 2206 6.1/PG 3
HazardClass:6.1(a)
PackingGroup:II

1-(1-ISOCYANATO-1-METHYLETHYL)-3-(1-METHYLETHENYL)BENZENE Standards and Recommendations

DOT Classification:  6.1; Label: KEEP AWAY FROM FOOD (UN 2207); DOT Class: 6.1; Label: Poison; DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3080); DOT Class: 3; Label: Flammable Liquid, Poison (UN 2478)
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