o-キシレン - CP , CAS No.95-47-6

CAS: 95-47-6 Cat. No.: X108971 分子式: C₈H₁₀ 分子量: 106.17 Beilstein Registry Number: 1815558 EC番号: 202-422-2

GRADE & PURITY CP

Synonyms

X0012｜キシレン ACS｜3,4-キシレン｜BDBM50008560｜UNII-Z2474E14QP｜o-キシレン、分析標準｜2-メチルトルエン｜NCGC00091662-01｜メタノール中o-キシレン100μg/mL｜o-キシレン、試薬グレード、>=98.0%｜ベンゼン、o-ジメチル｜o-キシレン、HPLCグレード｜Q

Storage

Room temperature

Shipped In

ノーマル

概要

o-キシレンは、無水フタル酸やフタロジニトリルの合成に使用されることがある。

Specifications

同義語

X0012｜キシレン ACS｜3,4-キシレン｜BDBM50008560｜UNII-Z2474E14QP｜o-キシレン、分析標準｜2-メチルトルエン｜NCGC00091662-01｜メタノール中o-キシレン100μg/mL｜o-キシレン、試薬グレード、>=98.0%｜ベンゼン、o-ジメチル｜o-キシレン、HPLCグレード｜Q

仕様と純度

CP

保管条件

Room temperature

入荷

ノーマル

等級

CP

名前と識別子

パブケム・シド

508816656

カノニカル・スマイル

CC1=CC=CC=C1C

IUPAC Name

1,2-xylene

InChIKey

CTQNGGLPUBDAKN-UHFFFAOYSA-N

INCHI

1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3

異性体SMILES

CC1=CC=CC=C1C

WGKドイツ

1

UN番号

1307

包装グループ

III

分子量

106.17

Beilstein

1815558

Reaxy-Rn

1815558

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1815558&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: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - 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: an aromatic compound

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）

ACHE Tclin Acetylcholinesterase (1 Activities)

Discover Target: ACHE

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

• 屈折率: 1.5
• 引火点（°F）: 89.6 °F
• 引火点（°C）: 31°C
• 沸点（°C）: 144°C
• 融点（°C）: -25°C
• 分子量: 106.160 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 106.078 Da
• Monoisotopic Mass: 106.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 56.400
• 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