3,4-Dimethylaniline - ≥99% , CAS No.95-64-7

CAS: 95-64-7 Cat. No.: D113394 分子式: C₈H₁₁N 分子量: 121.18 Beilstein Registry Number: 507414 EC番号: 202-437-4

GRADE & PURITY ≥99%

Synonyms

CAS-95-64-7 | FT-0614365 | NCGC00257612-01 | 3,4-Dimethylaniline | Q4634078 | 3,4-dimethyl-phenylamine | PS-4095 | WLN: ZR C1 D1 | NSC-41800 | 3,4-dimethylbenzene-1-amine | 4-12-00-02502 (Beilstein Handbook Reference) | CHEBI:39901 | 3,4-Dimethylaniline,

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice,FedEx DG Service

Specifications

同義語

CAS-95-64-7 | FT-0614365 | NCGC00257612-01 | 3,4-Dimethylaniline | Q4634078 | 3,4-dimethyl-phenylamine | PS-4095 | WLN: ZR C1 D1 | NSC-41800 | 3,4-dimethylbenzene-1-amine | 4-12-00-02502 (Beilstein Handbook Reference) | CHEBI:39901 | 3,4-Dimethylaniline,

仕様と純度

≥99%

保管条件

Store at 2-8°C,Protected from light,Argon charged

入荷

Wet ice,FedEx DG Service

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥99%

名前と識別子

• パブケム・シド: 504751281
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504751281
• カノニカル・スマイル: CC1=C(C=C(C=C1)N)C
• IUPAC Name: 3,4-dimethylaniline
• InChIKey: DOLQYFPDPKPQSS-UHFFFAOYSA-N
• INCHI: 1S/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H3
• 異性体SMILES: CC1=C(C=C(C=C1)N)C
• WGKドイツ: 2
• RTECS: ZE9450000
• UN番号: 3452
• 包装グループ: II
• 分子量: 121.18
• Beilstein: 507414
• Reaxy-Rn: 507414
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507414&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: primary arylamine - dimethylaniline

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）

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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

関連ターゲット（非人間）

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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: H2O: slightly soluble；alcohol: soluble
• 感度: Sensitive to light and air
• 引火点（°F）: 224.6 °F
• 引火点（°C）: 107°C
• 沸点（°C）: 226°C
• 融点（°C）: 49-51°C
• 分子量: 121.180 g/mol
• XLogP3: 2.500
• 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. Shuai Xu, Gang Zhang, Yang Zhang, Chengji Zhao, Liyuan Zhang, Mingyu Li, Jing Wang, Na Zhang, Hui Na.  (2012)  Cross-linked hydroxide conductive membranes with side chains for direct methanol fuel cell applications.  JOURNAL OF MATERIALS CHEMISTRY,  22  (26): (13295-13302).  [PMID:] [10.1039/C2JM16593G]

4. Mingming Liu, Xin Zhou, Yingyi Chen, Hanlan Liu, Xionghan Feng, Guohong Qiu, Fan Liu, Zhaorui Zeng.  (2010)  Innovative chemically bonded ionic liquids-based sol–gel coatings as highly porous, stable and selective stationary phases for solid phase microextraction.  ANALYTICA CHIMICA ACTA,      [PMID:21094387] [10.1016/j.aca.2010.10.004]

5. Yiran Xia, Lushuai Wang, Yang Liu, Jiawei Liu, Quan Bai.  (2024)  One-pot fabrication and evaluation of β-ketoenamine covalent organic frameworks@silica composite microspheres as reversed-phase/hydrophilic interaction mixed-mode stationary phase for high performance liquid chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38795423] [10.1016/j.chroma.2024.464998]

6. Jianjun Shu, Pengfei Xie, Danni Lin, Rongfeng Chen, Jiang Wang, Beibei Zhang, Mingming Liu, Hanlan Liu, Fan Liu.  (2013)  Two highly stable and selective solid phase microextraction fibers coated with crown ether functionalized ionic liquids by different sol–gel reaction approaches.  ANALYTICA CHIMICA ACTA,      [PMID:24331051] [10.1016/j.aca.2013.11.006]

7. Tu Hong, Tian Bihong, Chen Shunshun, Xu Jingyi, Yang Jianrong, Zhao Zhichao, Chen Shunhong, Wu Jian.  (2025)  Enhancing photocatalytic efficiency through surface modification to manipulate internal electron-hole distribution.  npj Clean Water,  8  (1): (1-10).  [PMID:] [10.1038/s41545-025-00480-4]

よくある質問

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 95-64-7, the molecular formula is C8H11N, and the molecular weight is 121.18 g/mol. InChIKey DOLQYFPDPKPQSS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.