1,3-Bis(2-isocyanato-2-propyl)benzene - ≥97%(GC) , CAS No.2778-42-9

CAS: 2778-42-9 Cat. No.: B152785 Molecular Weight: 244.29 EC Number: 220-474-4

GRADE & PURITY ≥97%(GC)

Synonyms

1,3-BIS(.ALPHA.-ISOCYANATOISOPROPYL)BENZENE | 1,3-Bis(alpha-isocyanatoisopropyl)benzene | BRN 2811946 | D95302 | .ALPHA.,.ALPHA.,.ALPHA.',.ALPHA.'-TETRAMETHYL-1,3-XYLYLENE DIISOCYANATE | m-Tetramethylxylene diisocyanate | NCGC00164167-01 | YMD74QL0TC | MF

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1, 3-BIS(.ALPHA.-ISOCYANATOISOPROPYL)BENZENE | 1, 3-Bis(alpha-isocyanatoisopropyl)benzene | BRN 2811946 | D95302 | .ALPHA., .ALPHA., .ALPHA.', .ALPHA.'-TETRAMETHYL-1, 3-XYLYLENE DIISOCYANATE | m-Tetramethylxylene diisocyanate | NCGC00164167-01 | YMD74QL0TC | MF

Specifications & Purity

≥97%(GC)

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O
• IUPAC Name: 1,3-bis(2-isocyanatopropan-2-yl)benzene
• InChIKey: AZYRZNIYJDKRHO-UHFFFAOYSA-N
• INCHI: 1S/C14H16N2O2/c1-13(2,15-9-17)11-6-5-7-12(8-11)14(3,4)16-10-18/h5-8H,1-4H3
• Isomeric SMILES: CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O
• RTECS: CY8480000
• Molecular Weight: 244.29
• Reaxy-Rn: 2811946
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2811946&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Ether
• Sensitivity: heat & light & Moisture sensitive
• Refractive Index: 1.51
• Flash Point(°F): 153°C(lit.)
• Flash Point(°C): 153 °C
• Boil Point(°C): 106°C/0.9mmHg(lit.)
• Melt Point(°C): -10°C(lit.)
• Molecular Weight: 244.290 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 244.121 Da
• Monoisotopic Mass: 244.121 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 353.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Jiexiang Tong, Subin Xie, Jia-Tao Miao, Jing Luo, Ren Liu.  (2023)  Preparation of UV-cured polyurethane-urea acrylate coatings with high hardness and toughness.  PROGRESS IN ORGANIC COATINGS,      [PMID:] [10.1016/j.porgcoat.2023.107969]

2. Ge Zhao, Kangning Wu, Zhuolin Zhang, Dongxu An, Xu Zhang, Li Ran, Fusheng Zhou, Jianying Li.  (2024)  Novel recyclable epoxy resin with releasable residual stress and synergistically enhanced dielectric properties and healing ability.  POLYMER,      [PMID:] [10.1016/j.polymer.2024.127569]

3. Zhuolin Zhang, Kangning Wu, Zichao Yang, Haoran Sui, Dongxu An, Chenhui Cui, Fusheng Zhou, Jianying Li.  (2024)  Improved healability for large-sized electrical breakdown in thermosetting polythiourethane with excellent mechanical properties and electrical insulation.  JOURNAL OF APPLIED POLYMER SCIENCE,      [PMID:] [10.1002/app.56385]