3,4-Dimethylphenylisocyanate - ≥98% , CAS No.51163-27-0

CAS: 51163-27-0 Cat. No.: D589317 EC Number: 625-597-0

GRADE & PURITY ≥98%

Synonyms

CHEBI:60098 | DTXSID50402752 | FT-0614382 | Q27127076 | 1-isocyanato-3,4-dimethyl-benzene | E78163 | MFCD00013867 | 3,4-dimethyl phenyl isocyanate | 3,4-dimethyl phenylisocyanate | BBL037753 | 3,4-Dimethylphenyl isocyanate | STK504576 | F1945-0009 | AYCDB

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

CHEBI:60098 | DTXSID50402752 | FT-0614382 | Q27127076 | 1-isocyanato-3, 4-dimethyl-benzene | E78163 | MFCD00013867 | 3, 4-dimethyl phenyl isocyanate | 3, 4-dimethyl phenylisocyanate | BBL037753 | 3, 4-Dimethylphenyl isocyanate | STK504576 | F1945-0009 | AYCDB

Specifications & Purity

≥98%

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

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)N=C=O)C
• IUPAC Name: 4-isocyanato-1,2-dimethylbenzene
• InChIKey: AYCDBMRVKSXYKW-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO/c1-7-3-4-9(10-6-11)5-8(7)2/h3-5H,1-2H3
• Isomeric SMILES: CC1=C(C=C(C=C1)N=C=O)C
• Reaxy-Rn: 775149
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=775149&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Not available
• Direct Parent: o-Xylenes
• Alternative Parents: Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - 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 o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.
• External Descriptors: isocyanates

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

Chemical and Physical Properties

• Solubility: Hydrolyzes in water.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.5380
• Flash Point(°F): 197°F
• Flash Point(°C): 92°C
• Boil Point(°C): 85°/2mm
• Molecular Weight: 147.170 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 147.068 Da
• Monoisotopic Mass: 147.068 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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. Haiyan Wang, Yutong Gong, Yong Wang.  (2014)  Cellulose-based hydrophobic carbon aerogels as versatile and superior adsorbents for sewage treatment.  RSC Advances,  4  (86): (45753-45759).  [PMID:] [10.1039/C4RA08446B]

2. Liang Bin, Yao Qian, Cheng Haoyi, Gao Shuhong, Kong Fanying, Cui Dan, Guo Yuqi, Ren Nanqi, Wang Aijie.  (2012)  Enhanced degradation of azo dye alizarin yellow R in a combined process of iron–carbon microelectrolysis and aerobic bio-contact oxidation.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  19  (5): (1385-1391).  [PMID:22743988] [10.1007/s11356-012-0785-4]