3,4-Dimethylphenol - ≥98% , CAS No.95-65-8

CAS: 95-65-8 Cat. No.: D104347 分子式: C₈H₁₀O 分子量: 122.16 Beilstein Registry Number: 1099267 EC番号: 202-439-5

GRADE & PURITY ≥98%

Synonyms

Q-200346 | 1,2,4-Xylenol | EC 202-439-5 | E78877 | NSC 1549 | DB04052 | 2MP | Tox21_201523 | 3,4-Xylenol | 3,4--Xylenol | 3,4-Xylenol, >=98%, FG | NCGC00253983-01 | 3,4-DIMETHYLPHENOL | 3,4-dimethyl-phenol | 4-Hydroxy-o-xylene | F0001-2276 | MFCD00002304

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice,FedEx DG Service

概要

Applications of 3,4-dimethylphenol: It can react with ethyl cinnamates in trifluoroacetic acid to form the corresponding dihydrocoumarin derivatives. Bromination of 3,4-dimethylphenol using bromine can lead to 6-bromo-3,4-dimethylphenol. It can react with 1-fluoro-4-chloromethyl-1,4-diazoniabicyclo2.2.2octane bis(tetrafluoro-borate) to form 4-fluoro-3,4-dimethylcyclohexa-2,5-dienone.

Specifications

同義語

Q-200346 | 1,2,4-Xylenol | EC 202-439-5 | E78877 | NSC 1549 | DB04052 | 2MP | Tox21_201523 | 3,4-Xylenol | 3,4--Xylenol | 3,4-Xylenol, >=98%, FG | NCGC00253983-01 | 3,4-DIMETHYLPHENOL | 3,4-dimethyl-phenol | 4-Hydroxy-o-xylene | F0001-2276 | MFCD00002304

仕様と純度

≥98%

保管条件

Store at 2-8°C,Protected from light

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

≥98%

名前と識別子

• パブケム・シド: 504751282
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504751282
• カノニカル・スマイル: CC1=C(C=C(C=C1)O)C
• IUPAC Name: 3,4-dimethylphenol
• InChIKey: YCOXTKKNXUZSKD-UHFFFAOYSA-N
• INCHI: 1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
• 異性体SMILES: CC1=C(C=C(C=C1)O)C
• WGKドイツ: 3
• RTECS: ZE6300000
• UN番号: 2261
• 包装グループ: II
• 分子量: 122.16
• Beilstein: 1099267
• Reaxy-Rn: 1099267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1099267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Para cresols
• Alternative Parents: o-Xylenes Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - P-cresol - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• External Descriptors: a phenol

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

Skin (286 Activities)

Explore this target

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: Slightly soluble in water. Less than 1 mg/mL at 68° F.
• 感度: Light sensitive.
• 引火点（°F）: 110℃
• 引火点（°C）: 110℃
• 沸点（°C）: 219.5°C
• 融点（°C）: 62.5°C
• 分子量: 122.160 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 122.073 Da
• Monoisotopic Mass: 122.073 Da
• Topological Polar Surface Area: 20.200 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. Chunhui Wang, Kuan Ji, Weina Jia, Shuai Shao, Yumeng Liu, Xiaohui Jiang, Liangmin Yu.  (2023)  Synthesis of Hydrophobically Associating Polymers with Natural Product Structures by a One-Pot Method – Comparison of Ethanol Treatment and Freeze-Drying.  ChemistrySelect,  8  (12): (e202300151).  [PMID:] [10.1002/slct.202300151]

2. Yinhui Yang, Zhengfeng Chang, Xiaohong Yang, Meiling Qi, Jinliang Wang.  (2018)  Selectivity of hexaphenylbenzene-based hydrocarbon stationary phase with propeller-like conformation for aromatic and aliphatic isomers.  ANALYTICA CHIMICA ACTA,      [PMID:29534806] [10.1016/j.aca.2018.01.048]

3. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]

4. Jianqiao Xu, Junyan Wei, Jiayu Zhang, Zhicheng Xing, Zunyao Wang, Ruijuan Qu.  (2024)  Effect of Dissolved Organic Matter on the Photodegradation of Decachlorobiphenyl (PCB-209) in Heterogeneous Systems: Experimental Analysis and Excited-State Theory Calculations.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:39088507] [10.1021/acs.est.4c02816]