1,3-Bis(1-isocyanato-1-methylethyl)benzene

Base Information

• Chemical Name: 1,3-Bis(1-isocyanato-1-methylethyl)benzene
• CAS No.: 2778-42-9
• Deprecated CAS: 116723-39-8,85902-02-9,945843-99-2,1809802-53-6,1998085-41-8,945843-99-2
• Molecular Formula: C14H16 N2 O2
• Molecular Weight: 244.293
• Hs Code.: 29291090
• European Community (EC) Number: 220-474-4
• UNII: YMD74QL0TC
• DSSTox Substance ID: DTXSID4027498
• Nikkaji Number: J93.726F
• Wikipedia: Tetramethylxylylene_diisocyanate
• Wikidata: Q27294591
• ChEMBL ID: CHEMBL3183020
• Mol file: 2778-42-9.mol

Synonyms:2778-42-9;1,3-BIS(1-ISOCYANATO-1-METHYLETHYL)BENZENE;1,3-Bis(2-isocyanato-2-propyl)benzene;1,3-bis(2-isocyanatopropan-2-yl)benzene;Benzene, 1,3-bis(1-isocyanato-1-methylethyl)-;m-TMXDI;m-Tetramethylxylene diisocyanate;TMXDI;Tetramethyl-m-xylylene diisocyanate;DTXSID4027498;1,3-Bis(alpha-isocyanatoisopropyl)benzene;EINECS 220-474-4;UNII-YMD74QL0TC;YMD74QL0TC;Isocyanic acid, m-phenylenediisopropylidene ester;BRN 2811946;HSDB 7724;alpha,alpha,alpha',alpha'-Tetramethyl-m-xylylene diisocyanat;m-Bis(1-isocyanato-1-methylethyl)benzene;META-TETRAMETHYLXYLENE DIISOCYANATE;alpha,alpha,alpha',alpha'-Tetramethyl-m-phenylenedimethylene diisocyanate;EC 220-474-4;DTXCID407498;Isocyanic acid, alpha,alpha,alpha',alpha'-tetramethyl-m-xylylene ester;CAS-2778-42-9;SCHEMBL34924;CHEMBL3183020;Tox21_202410;Tox21_303289;MFCD00142493;AKOS000120107;NCGC00164167-01;NCGC00164167-02;NCGC00257116-01;NCGC00259959-01;BS-43987;LS-29150;B1442;FT-0658463;1,3-bis(1-isocyanato-1-methylethyl) benzene;EN300-20551;1,3-Bis(1-isocyanato-1-methylethyl)benzene #;1,3-bis-(1-isocyanato-1-methylethyl)-benzene;Benzene, 1,3-bis(1-isocyanato-1-methylethyl-;D95302;1,3-Bis(1-isocyanato-1-methylethyl)benzene 97%;A819191;1,3-BIS(.ALPHA.-ISOCYANATOISOPROPYL)BENZENE;1,3-Bis(1-isocyanato-1-methylethyl)benzene, 97%;W-109822;Q27294591;1,3-BIS(1-ISOCYANATO-1-METHYLETHYL)BENZENE [HSDB];.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-1,3-XYLYLENE DIISOCYANATE;.ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-M-PHENYLENEDIMETHYLENE DIISOCYANATE;ISOCYANIC ACID, .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-M-XYLYLENE ESTER

Chemical Property of 1,3-Bis(1-isocyanato-1-methylethyl)benzene

Chemical Property:

• Vapor Pressure: 0.000619mmHg at 25°C
• Melting Point: -10°C(lit.)
• Refractive Index: n20/D 1.511(lit.)
• Boiling Point: 309.9°Cat760mmHg
• Flash Point: 126.4°C
• PSA: 58.86000
• Density: 1.01g/cm³
• LogP: 2.82840
• Storage Temp.: 0-10°C
• Solubility.: Chloroform (Slightly)
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 244.121177757
• Heavy Atom Count: 18
• Complexity: 353

Purity/Quality:

99.9% ^*data from raw suppliers

1,3-Bis(2-isocyanato-2-propyl)benzene ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,N,T+
• Statements: 20/21/22-36/37/38-43-50/53-48/23-36/38-26
• Safety Statements: 26-36-61-60-45-36/37-28

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Plastics & Rubber -> Diisocyanates
• Canonical SMILES: CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O

Technology Process of 1,3-Bis(1-isocyanato-1-methylethyl)benzene

There total 4 articles about 1,3-Bis(1-isocyanato-1-methylethyl)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:

C14H18F2N2O2 → 1,3-bis(1-isocyanato-1-methylethyl)benzene (2778-42-9,85902-02-9)

Guidance literature:

In 5,5-dimethyl-1,3-cyclohexadiene; at 140 ℃; for 3h; under 760.051 Torr; Concentration;

Reference yield:

isocyanic acid (75-13-8) + 1,3-bis(1-methylethenyl)-benzene (3748-13-8) → 1,3-bis(1-isocyanato-1-methylethyl)benzene (2778-42-9,85902-02-9)

Guidance literature:

With monoammonium para-toluenesulfonate; In toluene;

DOI:10.1021/jo01024a033

Reference yield:

1,3-bis(α-aminoisopropyl)benzene (19937-49-6) → 1,3-bis(1-isocyanato-1-methylethyl)benzene (2778-42-9,85902-02-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 5,5-dimethyl-1,3-cyclohexadiene / 3 h / 50 °C

2: 5,5-dimethyl-1,3-cyclohexadiene / 3 h / 140 °C / 760.05 Torr

In 5,5-dimethyl-1,3-cyclohexadiene;

upstream raw materials:

isocyanic acid

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

1,3-bis(α-aminoisopropyl)benzene

Downstream raw materials:

{1-[3-(1-Methoxycarbonylamino-1-methyl-ethyl)-phenyl]-1-methyl-ethyl}-carbamic acid methyl ester

1,3-bis-(2-aza-1,1,9-trimethyl-3,8-dioxo-4,7-dioxa-9-decen-1-yl)-benzene

1,1'-(m-Phenylene)bis(1-methyl-1-(3-hydroxy-3-(1-ethylpropyl)ureido)ethane)

Refernces