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| CAS No.: | 3634-83-1 |
|---|---|
| Name: | 1,3-Bis(isocyanatomethyl)benzene |
| Article Data: | 36 |
| Molecular Structure: | |
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|
|
| Formula: | C10H8N2O2 |
| Molecular Weight: | 188.186 |
| Synonyms: | Isocyanicacid, m-phenylenedimethylene ester (7CI,8CI);1,3-Di(isocyanatomethyl)benzene;1,3-Xylylene diisocyanate;m-Phenylenedimethylene isocyanate;m-Xylylene diisocyanate;m-Xylylenediisocyanate; |
| EINECS: | 222-852-4 |
| Density: | 1.11 g/cm3 |
| Melting Point: | -7 °C |
| Boiling Point: | 293.7 °C at 760 mmHg |
| Flash Point: | 119.1 °C |
| Hazard Symbols: |
 C
|
| Risk Codes: | 10-34-42 |
| Safety: | 16-23-26-36/37/39-45 |
| Transport Information: | UN 2920 8/PG 2 |
| PSA: | 58.86000 |
| LogP: | 1.35820 |
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| Conditions | Yield |
|---|---|
| Stage #1: 1,3-di(aminomethyl)benzene With hydrogenchloride In water; 1,2-dichloro-benzene at 20℃; Autoclave; Large scale; Stage #2: phosgene In water; 1,2-dichloro-benzene at 145℃; for 2h; Autoclave; Large scale; | 99.9% |
| With picoline In dichloromethane at -5 - 140℃; for 4h; Reagent/catalyst; Temperature; | 98.3% |
| Stage #1: 1,3-di(aminomethyl)benzene With hydrogenchloride In chlorobenzene at 10℃; under 750.075 Torr; for 1.5h; Flow reactor; Large scale; Stage #2: phosgene In chlorobenzene at 131℃; under 750.075 Torr; for 3h; Temperature; Pressure; Solvent; Flow reactor; Large scale; | 98.5% |
- 13406-38-7
diethyl 1,3-phenylenebis(methylene)dicarbamate
- 3634-83-1
m-xylylene diisocyanate
| Conditions | Yield |
|---|---|
| With zinc(II) oxide In 1,2-dichloro-benzene at 270℃; under 5625.56 Torr; for 2h; Temperature; Solvent; Reagent/catalyst; Pressure; Inert atmosphere; Sealed tube; | 99.1% |
- 54772-36-0
1,3-bis-[(methoxycarbonylamino)-methyl]-benzene
- 3634-83-1
m-xylylene diisocyanate
| Conditions | Yield |
|---|---|
| With phthalic acid dimethyl ester; lead(II) acetate trihydrate; zinc(II) acetate dihydrate; sodium 4-dodecylbenzenesulfonate at 250℃; under 3750.38 Torr; for 0.333333h; Reagent/catalyst; Pressure; Inert atmosphere; | 98.6% |
- 1477-55-0
1,3-di(aminomethyl)benzene
- 32315-10-9
bis(trichloromethyl) carbonate
- 3634-83-1
m-xylylene diisocyanate
| Conditions | Yield |
|---|---|
| Stage #1: 1,3-di(aminomethyl)benzene With hydrogenchloride In chlorobenzene at 60 - 65℃; for 1h; Stage #2: bis(trichloromethyl) carbonate With hydrogenchloride; triphenylphosphine In chlorobenzene at 132℃; Solvent; Temperature; | 94.8% |
| Stage #1: 1,3-di(aminomethyl)benzene With hydrogenchloride In water at 10 - 60℃; for 2h; Large scale; Stage #2: bis(trichloromethyl) carbonate In 1,2-dichloro-benzene at 130℃; for 28h; Temperature; Large scale; | 94% |
| Stage #1: 1,3-di(aminomethyl)benzene With hydrogenchloride In water at 50℃; for 1h; Stage #2: bis(trichloromethyl) carbonate In 1,2-dichloro-benzene at 130℃; Temperature; | 90% |
- 20236-50-4
silver (I) nitro cyanamide
- 626-15-3
1,3-bis-(bromomethyl)benzene
- 3634-83-1
m-xylylene diisocyanate
| Conditions | Yield |
|---|---|
| With magnesium sulfate In benzene at 80℃; for 3h; | 94% |
| Conditions | Yield |
|---|---|
| Stage #1: 1,3-di(aminomethyl)benzene With hydrogenchloride; 1,2-dichloro-benzene at 120℃; for 3 - 7h; Pressure between atmospheric and 0.05 MPa higher than atmospheric; Stage #2: phosgene In 1,2-dichloro-benzene at 160℃; for 6 - 8h; Product distribution / selectivity; | A n/a B 93.71% |
- 3634-83-1
m-xylylene diisocyanate
| Conditions | Yield |
|---|---|
| With isocyanurate at 200 - 250℃; for 200h; | 87% |
- 16578-54-4
[3-(Phenoxycarbonylamino-methyl)-benzyl]-carbamic acid phenyl ester
- 3634-83-1
m-xylylene diisocyanate
| Conditions | Yield |
|---|---|
| With DURANATE TPA-100 In 1,2-dichloro-benzene at 250℃; under 6000.6 Torr; for 200h; Inert atmosphere; | 85% |
| In 1,2-dichloro-benzene at 160 - 250℃; under 6000.6 Torr; Inert atmosphere; | 82% |
- 75-44-5
phosgene
- 54731-28-1
Trimethylsilanyl-{3-[(trimethylsilanyl-amino)-methyl]-benzyl}-amine
- 3634-83-1
m-xylylene diisocyanate
| Conditions | Yield |
|---|---|
| In toluene |
- 75-44-5
phosgene
- 57586-52-4
1,3-Bis-(1,1,3,3-tetramethyl-disilazan-2-ylmethyl)-benzene
- 3634-83-1
m-xylylene diisocyanate
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Consensus Reports
1,3-Bis(isocyanatomethyl)benzene (CAS NO.3634-83-1) was reported in EPA TSCA Inventory.
Standards and Recommendations
NIOSH REL: (Diisocyanates) TWA 0.005 ppm; CL 0.02 ppm/10M
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD (UN 2207); DOT Class: 6.1; Label: Poison (UN 2206); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3080); DOT Class: 3; Label: Flammable Liquid, Poison (UN 2478)
Specification
The IUPAC name of this chemical is 1,3-bis(isocyanatomethyl)benzene. With the CAS registry number 3634-83-1, it is also named as m-Phenylenedimethylene isocyanate. The product's categories are Fluorenes, etc. (Reagent for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. It is liquid which is stable under normal temperature and pressure and sensitive to moisture and light. Additionally, this chemical should be sealed in the container which is filled with inert gas and avoided direct sunshine.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 111.15; (6)ACD/BCF (pH 7.4): 111.15; (7)ACD/KOC (pH 5.5): 1014.1; (8)ACD/KOC (pH 7.4): 1014.1; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 53.89 cm3; (14)Molar Volume: 169 cm3; (15)Polarizability: 21.36×10-24 cm3; (16)Surface Tension: 44.4 dyne/cm; (17)Enthalpy of Vaporization: 53.33 kJ/mol; (18)Vapour Pressure: 0.0017 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 188.058578; (21)MonoIsotopic Mass: 188.058578; (22)Topological Polar Surface Area: 58.9; (23)Heavy Atom Count: 14; (24)Complexity: 239.
Preparation of 1,3-Bis(isocyanatomethyl)benzene: It can be obtained by 1,3-bis-bromomethyl-benzene and cyano-nitro-amine; silver-compound. This reaction needs reagent magnesium sulphate and solvent benzene at temperature of 80 °C. The reaction time is 3 hours. The yield is 94%.
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Uses of 1,3-Bis(isocyanatomethyl)benzene: It can react with 5-amino-1(3)H-imidazole-4-carboxylic acid amide; hydrochloride to get 1,3-bis(5-amino-4-carbamoylimidazolecarboxamidomethyl)benzene. This reaction needs reagent NEt3 and solvent acetonitrile at Ambient temperature. The reaction time is 60 hours. The yield is 92%.
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When you are using this chemical, please be cautious about it as the following:
It is flammable and can cause burns, so people should keep it away from sources of ignition. And it also may cause sensitization by inhalation, so people must not breathe vapour. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=C=N\Cc1cccc(c1)C\N=C=O
2. InChI:InChI=1/C10H8N2O2/c13-7-11-5-9-2-1-3-10(4-9)6-12-8-14/h1-4H,5-6H2
3. InChIKey:RTTZISZSHSCFRH-UHFFFAOYAC
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 840mg/kg (840mg/kg) | Takeda Kenkyusho Ho. Journal of the Takeda Research Laboratories. Vol. 39, Pg. 202, 1980. | |
| rat | LD50 | oral | 5350mg/kg (5350mg/kg) | "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 933, 1986. |