1,3-ジエチニルベンゼン

Benzene, 1,3-diethynyl-

HCID 123130

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1785-61-1
標準SMILES: C#Cc1cccc(C#C)c1
InChIKey: PNXLPYYXCOXPBM-UHFFFAOYSA-N
分子式: C10H6
平均分子量: 126.15 g/mol
単同位体質量: 126.04695019

名称と識別子

優先名称: Benzene, 1,3-diethynyl-
IUPAC: 1,3-diethynylbenzene
現地名: 1,3-ジエチニルベンゼン
英語名: 1,3-DIETHYNYLBENZENE
分子式: C10H6
分子量: 126.15

名称と別名

1,3-Diethynylbenzene1785-61-1Benzene, 1,3-diethynyl-M-DIETHYNYLBENZENEDTXSID20170491RefChem:562294DTXCID2092982628-564-9InChI=1/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8MFCD00041686Benzene,1,3-diethynyl-1,3-Diethynylbenzene, 97%

名称をさらに表示

1,3-ジエチニルベンゼンm-フェニレンジアセチレン1,1'-(1,3-フェニレン)ビス(アセチレン)m-ジエチニルベンゼン1,1′-(1,3-フェニレン)ビス(アセチレン)M-diacetylphenyl1,3-diethynylbenzem-DiethylnylbenzeneTIMTEC-BB SBB008746m-Phenylenediacetylene1,3-Bis(ethynyl)benzene1,3-Diethynylbenzene>

AKOS006223442AS-46667E10067EN300-1842440AMY38468PNXLPYYXCOXPBFT-0628177A812383

データベース識別子

CAS: 1785-61-1
PubChem CID: 123130
DTXSID: DTXSID20170491
ChEMBL: CHEMBL449036
EC Number: 628-564-9
Nikkaji: J80.318I

物性

構造計算による物性

XLogP: 2.8
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 0
回転可能結合数: 2
重原子数: 10
形式電荷: 0
複雑度: 173

物理化学的性質

融点: -3 °C · -3°C
沸点: 188 · 188-189 °C (lit.)
比重(密度): 0.949 g/mL · 0.949 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.5820(lit.)
闪点: 165 °F · 165 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、DMSO（微量）
外見: 油
色: 無色透明
InChI: InChI=1S/C10H6/c1-3-9-6-5-7-10(4-2)8-9/h1-2,5-8H
InChIKey: PNXLPYYXCOXPBM-UHFFFAOYSA-N
SMILES: C1(C#C)=CC=CC(C#C)=C1
CAS データベース: 1785 · 1785-61-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 97.5% (39 of 40) of all reports.

Not Classified；Reported as not meeting GHS hazard criteria by 39 of 40 companies (only 2.5% companies provided GHS information). For more detailed information, please visit ECHA C&L website.

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 39 of 40 reports by companies.；There is 1 notification provided by 1 of 40 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesNot Classified

安全データ

wgk: 3
ridadr: 3295
hs_code: 29029090
risk_code: 36/37/38-23/24/25-11
消防法: 危-4-2-III
hazard_code: F,T
safety_code: 22-24/25-36/37/39-15-3/7/9
hazard_class: 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用1,3-Diethynylbenzene may be used to synthesize mono- and di- 1,4-substituted-1,2,3-triazole ligands, which have the property to self-assemble into metallo-cyclic structures in the presence of silver ions.

サプライヤー100 社

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化合物ノート

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