3,4,5-Trimethoxyphenyl isocyanate - ≥97% , CAS No.1016-19-9

CAS: 1016-19-9 Cat. No.: T165448 Molecular Weight: 209.2 EC Number: 625-401-3 PubChem CID: 517766

GRADE & PURITY ≥97%

Synonyms

3,4,5-Trimethoxyphenyl isocyanate|1016-19-9|5-Isocyanato-1,2,3-trimethoxybenzene|3,4,5-trimethoxyphenylisocyanate|3,4,5-Trimethoxyphenyl cyanate|Benzene, 5-isocyanato-1,2,3-trimethoxy-|5-isocyanato-1,2,3-trimethoxy-benzene|SCHEMBL374491|DTXSID50333714|3,4

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3, 4, 5-Trimethoxyphenyl isocyanate | 1016-19-9 | 5-Isocyanato-1, 2, 3-trimethoxybenzene | 3, 4, 5-trimethoxyphenylisocyanate | 3, 4, 5-Trimethoxyphenyl cyanate | Benzene, 5-isocyanato-1, 2, 3-trimethoxy- | 5-isocyanato-1, 2, 3-trimethoxy-benzene | SCHEMBL374491 | DTXSID50333714 | 3, 4

Specifications & Purity

≥97%

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%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)N=C=O
• IUPAC Name: 5-isocyanato-1,2,3-trimethoxybenzene
• InChIKey: MJJXWPHZDBIHIM-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO4/c1-13-8-4-7(11-6-12)5-9(14-2)10(8)15-3/h4-5H,1-3H3
• Isomeric SMILES: COC1=CC(=CC(=C1OC)OC)N=C=O
• WGK Germany: 3
• PubChem CID: 517766
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 209.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Isocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Isocyanate - Ether - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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

Chemical and Physical Properties

• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 102-110°/0.4mmHg
• Melt Point(°C): 42-45 °C
• Molecular Weight: 209.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 209.069 Da
• Monoisotopic Mass: 209.069 Da
• Topological Polar Surface Area: 57.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 226.000
• 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