1,3-Bis(isocyanatomethyl)benzene

Base Information

• Chemical Name: 1,3-Bis(isocyanatomethyl)benzene
• CAS No.: 3634-83-1
• Deprecated CAS: 125671-35-4,53208-23-4,53208-23-4
• Molecular Formula: C10H8N2O2
• Molecular Weight: 188.186
• Hs Code.: 29291090
• European Community (EC) Number: 222-852-4
• UNII: D85XJ1813J
• DSSTox Substance ID: DTXSID5038919
• Nikkaji Number: J54.460D
• Wikidata: Q27276232
• Mol file: 3634-83-1.mol

Synonyms:1,3-Bis(isocyanatomethyl)benzene;3634-83-1;m-Xylylene diisocyanate;m-Xylene diisocyanate;Takenate;Benzene, 1,3-bis(isocyanatomethyl)-;Takenate 500;m-xylylenediisocyanate;M-Xdi;m-Xylidene diisocyanate;m-Phenylenedimethylene isocyanate;m-Xylylendiisokyanat;m-Xylylendiisokyanat [Czech];DTXSID5038919;ISOCYANIC ACID, m-PHENYLENEDIMETHYLENE ESTER;1,3-Bis-(isokyanatomethyl)benzen;Benzene, 1,3-diisocyanatomethyl-;EINECS 222-852-4;BRN 0781825;1,3-Bis-(isokyanatomethyl)benzen [Czech];UNII-D85XJ1813J;D85XJ1813J;EC 222-852-4;1,3-bis[isocyanatomethyl]benzene;SCHEMBL26785;3634-33-1;DTXCID3018919;Tox21_303869;MFCD00019917;AKOS000120090;NCGC00357268-01;BS-43964;LS-84459;CAS-3634-83-1;BIS(ISOCYANATOMETHYL)BENZENE, 1,3-;m-xylylene diisocyanate, m-XDI, 1,3-XDI;FT-0629044;X0022;Isocyanic Acid 1,3-Phenylenedimethylene Ester;F71424;m-Xylylene diisocyanate, technical, >=90% (GC);W-106624;Q27276232;Isocyanic acid, m-phenylenedimethylene ester;benzene, 1,3-bis(isocyanatomethyl)-;1,3-bis(isocyanatomethyl)benzene;m-xylene diisocyanate;1,3-xylylene diisocyanate;isocyanic acid, m-phenylenedimethylene ester;benzene, 1,3-bis(isocyanatomethyl)- 1,3-bis(isocyanatomethyl)benzene m-xylene diisocyanate 1,3-xylylene diisocyanate isocyanic acid, m-phenylenedimethylene ester

Chemical Property of 1,3-Bis(isocyanatomethyl)benzene

Chemical Property:

• Vapor Pressure: 0.021Pa at 20℃
• Melting Point: -7 °C
• Refractive Index: n20/D 1.451
• Boiling Point: 293.7 °C at 760 mmHg
• Flash Point: 119.1 °C
• PSA: 58.86000
• Density: 1.11 g/cm³
• LogP: 1.35820
• Storage Temp.: 2-8°C
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 188.058577502
• Heavy Atom Count: 14
• Complexity: 239

Purity/Quality:

99% ^*data from raw suppliers

m-Xylylene diisocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 10-34-42
• Safety Statements: 16-23-26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)CN=C=O)CN=C=O

Technology Process of 1,3-Bis(isocyanatomethyl)benzene

There total 24 articles about 1,3-Bis(isocyanatomethyl)benzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.1%

diethyl 1,3-phenylenebis(methylene)dicarbamate (13406-38-7) → m-xylylene diisocyanate (3634-83-1,53208-23-4)

Guidance literature:

With zinc(II) oxide; In 1,2-dichloro-benzene; at 270 ℃; for 2h; under 5625.56 Torr; Temperature; Solvent; Reagent/catalyst; Pressure; Inert atmosphere; Sealed tube;

Reference yield: 98.6%

1,3-bis-[(methoxycarbonylamino)-methyl]-benzene (54772-36-0) → m-xylylene diisocyanate (3634-83-1,53208-23-4)

Guidance literature:

With phthalic acid dimethyl ester; lead(II) acetate trihydrate; zinc(II) acetate dihydrate; sodium 4-dodecylbenzenesulfonate; at 250 ℃; for 0.333333h; under 3750.38 Torr; Reagent/catalyst; Pressure; Inert atmosphere;

Reference yield: 94.8%

1,3-di(aminomethyl)benzene (1477-55-0) + bis(trichloromethyl) carbonate (32315-10-9) → m-xylylene diisocyanate (3634-83-1,53208-23-4)

Guidance literature:

1,3-di(aminomethyl)benzene; With hydrogenchloride; In chlorobenzene; at 60 - 65 ℃; for 1h;

bis(trichloromethyl) carbonate; With hydrogenchloride; triphenylphosphine; In chlorobenzene; at 132 ℃; Solvent; Temperature;

upstream raw materials:

phosgene

1,3-di(aminomethyl)benzene

Trimethylsilanyl-{3-[(trimethylsilanyl-amino)-methyl]-benzyl}-amine

1,3-Bis-(1,1,3,3-tetramethyl-disilazan-2-ylmethyl)-benzene

Downstream raw materials:

1,3-bis-[(methoxycarbonylamino)-methyl]-benzene

Bis-(buta-1,3-dien-2-yl-methyl)-(m-xylylen)-dicarbamat

1,3-Bis<(1-carboxymethyl-3-hydantoinyl)methyl>benzene

1,3-Bis<(1-carboxymethyl-3-hydantoinyl)methyl>benzene dihydrate

Refernces

• 1、 -. "DIISOCYANATE COMPOSITION, PREPARATION METHOD THEREOF AND OPTICAL MATERIAL USING SAME". Paragraph 0212-0215; 0243-0246; 0274-0277; 0280-0282. . Retrieved 2021/06/11.
• 2、 Bhuyan, Deepak,Guha, Samit,Mukherjee, Ayan,Paul, Biprajit. "Construction of unsymmetrical bis-urea macrocyclic host for neutral molecule and chloride-ion binding". supporting information. . Retrieved 2021/06/27.