2,4,6-Trimethylaniline - ≥98% , CAS No.88-05-1

CAS: 88-05-1 Cat. No.: T106599 Molecular Weight: 135.21 Beilstein Registry Number: 636559 EC Number: 201-794-3 PubChem CID: 6913

GRADE & PURITY ≥98%

Synonyms

2-NitrophenylN-acetyl-alpha-Dgalactosaminide | Mesidine | Q4596776 | 2,4,6-Trimethylaniline (Mesidine), ND25=1,4959 | InChI=1/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H | 2,4,6-Trimethyl aniline | 1-Amino-2,4,6-trimethylbenzen [Czech] | Aniline, 2,4,6

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Used in the synthesis of Grubbs' catalyst.

Specifications

Synonyms

2-NitrophenylN-acetyl-alpha-Dgalactosaminide | Mesidine | Q4596776 | 2, 4, 6-Trimethylaniline (Mesidine), ND25=1, 4959 | InChI=1/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H, 10H2, 1-3H | 2, 4, 6-Trimethyl aniline | 1-Amino-2, 4, 6-trimethylbenzen [Czech] | Aniline, 2, 4, 6

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180202
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180202
• Canonical Smiles: CC1=CC(=C(C(=C1)C)N)C
• IUPAC Name: 2,4,6-trimethylaniline
• InChIKey: KWVPRPSXBZNOHS-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H3
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)N)C
• WGK Germany: 3
• RTECS: BZ0700000
• PubChem CID: 6913
• UN Number: 2810
• Packing Group: I
• Molecular Weight: 135.21
• Beilstein: 636559
• Reaxy-Rn: 636559

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: Aniline and substituted anilines
• Alternative Parents: Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
• External Descriptors: substituted aniline

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: Soluble in carbon tetrachloride (slightly). Insoluble in water.
• Sensitivity: Air & Light Sensitive
• Refractive Index: 1.551
• Flash Point(°F): 204.8 °F
• Flash Point(°C): 96℃
• Boil Point(°C): 233°C
• Molecular Weight: 135.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 99.300
• 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. Lei Zhang, Jiale Mao, Shuang Wang, Yiting Zheng.  (2020)  Synthesis and thermal properties of phenol- and amine-capped main-chain benzoxazine oligomers with multiple methyl substitutions.  HIGH PERFORMANCE POLYMERS,      [PMID:] [10.1177/0954008320905362]

2. Xiaodan Li, Xiaoyong Luo, Ming Liu, Qichao Ran, Yi Gu.  (2014)  The catalytic mechanism of benzoxazine to the polymerization of cyanate ester.  MATERIALS CHEMISTRY AND PHYSICS,      [PMID:] [10.1016/j.matchemphys.2014.07.051]

3. Lijuan Shi, Liqiang Zheng.  (2012)  Aggregation Behavior of Surface Active Imidazolium Ionic Liquids in Ethylammonium Nitrate: Effect of Alkyl Chain Length, Cations, and Counterions.  JOURNAL OF PHYSICAL CHEMISTRY B,      [PMID:22268528] [10.1021/jp211338k]

4. Lijuan Shi, Na Li, Liqiang Zheng.  (2011)  Aggregation Behavior of Long-Chain N-Aryl Imidazolium Bromide in a Room Temperature Ionic Liquid.  Journal of Physical Chemistry C,      [PMID:] [10.1021/jp206325d]

5. Lijuan Shi, Na Li, Han Yan, Yan’an Gao, Liqiang Zheng.  (2011)  Aggregation Behavior of Long-Chain N-Aryl Imidazolium Bromide in Aqueous Solution.  LANGMUIR,      [PMID:21247213] [10.1021/la104719v]