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

CAS: 87-59-2 Cat. No.: D107663 分子式: C₈H₁₁N 分子量: 121.18 Beilstein Registry Number: 742174 EC番号: 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

同義語

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

仕様と純度

≥99%

保管条件

Room temperature,Argon charged

入荷

FedEx DG Service

純度

≥99%

名前と識別子

• パブケム・シド: 488180191
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488180191
• カノニカル・スマイル: 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
• 異性体SMILES: CC1=C(C(=CC=C1)N)C
• WGKドイツ: 2
• RTECS: ZE8750000
• UN番号: 1711
• 包装グループ: II
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Xylenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility in water: Practically insoluble; Soluble in Ether,Alcohol
• 感度: air & light sensitive
• 融点（°C）: 3 °C
• 屈折率: 1.57
• 引火点（°F）: 204.8 °F
• 引火点（°C）: 96 °C
• 沸点（°C）: 114°C/19mmHg
• 融点（°C）: 3 °C
• 分子量: 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

参考文献

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]