2,3-Dimethylaniline - ≥99% , CAS No.87-59-2

CAS: 87-59-2 Cat. No.: D107663 Molecular Weight: 121.18 Beilstein Registry Number: 742174 EC Number: 201-755-0

GRADE & PURITY ≥99%

Synonyms

4-12-00-02497 (Beilstein Handbook Reference) | F2190-0462 | Tox21_200158 | 2,3-Dimethylaniline-d3 | Benzenamine, ar,ar-dimethyl- | CAS-87-59-2 | DIMETHYLANILINE, 2,3- | NCGC00257712-01 | vic-o-Xylidine | 2,3-Dimethylaniline | 2,3-dimethyl-aniline | 2,3-Di

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

4-12-00-02497 (Beilstein Handbook Reference) | F2190-0462 | Tox21_200158 | 2, 3-Dimethylaniline-d3 | Benzenamine, ar, ar-dimethyl- | CAS-87-59-2 | DIMETHYLANILINE, 2, 3- | NCGC00257712-01 | vic-o-Xylidine | 2, 3-Dimethylaniline | 2, 3-dimethyl-aniline | 2, 3-Di

Specifications & Purity

≥99%

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488180191
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180191
• Canonical Smiles: CC1=C(C(=CC=C1)N)C
• IUPAC Name: 2,3-dimethylaniline
• InChIKey: VVAKEQGKZNKUSU-UHFFFAOYSA-N
• INCHI: 1S/C8H11N/c1-6-4-3-5-8(9)7(6)2/h3-5H,9H2,1-2H3
• Isomeric SMILES: CC1=C(C(=CC=C1)N)C
• WGK Germany: 2
• RTECS: ZE8750000
• UN Number: 1711
• Packing Group: II
• Molecular Weight: 121.18
• Beilstein: 742174
• Reaxy-Rn: 742174
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742174&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: Aniline and substituted anilines Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - 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 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: 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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Soluble in Ether,Alcohol
• Sensitivity: air & light sensitive
• Freezing Point(°C): 3 °C
• Refractive Index: 1.57
• Flash Point(°F): 204.8 °F
• Flash Point(°C): 96 °C
• Boil Point(°C): 114°C/19mmHg
• Melt Point(°C): 3 °C
• Molecular Weight: 121.180 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 121.089 Da
• Monoisotopic Mass: 121.089 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 90.600
• 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. Yuping Li, Yang Tao, Yunping Zhoujin, Fang Zhao, Peng-Yu Liang, Sean Parkin, Tonglei Li, Pan-Pan Zhou, Sihui Long.  (2022)  π–π stacking in the polymorphism of 2-(naphthalenylamino)-nicotinic acids and a comparison with their analogues.  CRYSTENGCOMM,  25  (3): (432-443).  [PMID:] [10.1039/D2CE01233B]

2. Xue Xiong, Meiling Qi.  (2019)  Adenine-functionalized polypropylene glycol: A novel stationary phase for gas chromatography offering good inertness for acids and bases combined with a unique selectivity.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31668867] [10.1016/j.chroma.2019.460627]

3. Meng Wang, Tingting Huang, Meng Shan, Mei Sun, Shasha Liu, Hai Tang.  (2024)  Zwitterionic Tröger’s Base Microfiltration Membrane Prepared via Vapor-Induced Phase Separation with Improved Demulsification and Antifouling Performance.  MOLECULES,  29  (5): (1001).  [PMID:38474513] [10.3390/molecules29051001]