3-(トリフルオロメチル)フェニルアセチレン

1-Ethynyl-3-(trifluoromethyl)benzene

HCID 2778490CAS 705-28-2

部分構造検索類似構造を探す

基本情報

標準SMILES: C#Cc1cccc(C(F)(F)F)c1
InChIKey: PAHXLHWOHJTWRU-UHFFFAOYSA-N
分子式: C9H5F3
平均分子量: 170.13 g/mol
単同位体質量: 170.03433482

名称と識別子

優先名称: 1-Ethynyl-3-(trifluoromethyl)benzene
IUPAC: 1-ethynyl-3-(trifluoromethyl)benzene
現地名: 3-(トリフルオロメチル)フェニルアセチレン
英語名: 3-Ethynyl-alpha alpha alpha-trifluoro&
分子式: C9H5F3
分子量: 170.13

名称と別名

705-28-21-ethynyl-3-(trifluoromethyl)benzeneDTXSID80380973RefChem:230440DTXCID10331998628-245-43-(Trifluoromethyl)phenylacetylene1-Ethynyl-3-(trifluoromethyl)-Benzene3-Ethynyl-alpha,alpha,alpha-trifluorotolueneMFCD004673553-trifluoromethylphenyl acetylene3-(trifluoromethyl)-phenylacetylene

名称をさらに表示

3-(トリフルオロメチル)フェニルアセチレンToluene, m-ethenyl-alpha3-ethynyl-trifluorotoluene-3-Ethynyl-a,a,a-trifluorotoluene3-Ethynyl-α,α,α-trifluorotoluene3-Ethynyl-α,α,α-trifluorotoluene3-Ethynyl-alpha alpha alpha-trifluoro&

3-Ethynyl-|A,|A,|A-trifluorotoluene3-EthynylbenzotrifluorideAB91829CS-0077611A50662Benzene, 1-ethynyl-3-(trifluoromethyl)-SCHEMBL9338753-trifluoromethylphenylacetylene

データベース識別子

CAS: 705-28-2
PubChem CID: 2778490
DTXSID: DTXSID80380973
EC Number: 628-245-4
Nikkaji: J976.158F

物性

構造計算による物性

XLogP: 3.2
極性表面積: 0 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 196

物理化学的性質

沸点: 146 °C · 146 °C (lit.)
比重(密度): 1.178 g/mL · 1.178 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.464(lit.)
闪点: 95 °F · 95 °F
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: liquid
色: Lemon to lime
InChI: 1S/C9H5F3/c1-2-7-4-3-5-8(6-7)9(10,11)12/h1,3-6H
InChIKey: PAHXLHWOHJTWRU-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cccc(c1)C#C
NISTの化学物質情報: 3 · 3-CF3-C6H4-CCH(705-28-2)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

安全データ

wgk: 3
ridadr: UN 1993 3/PG 3
hs_code: 2902900000
risk_code: 10-20/21/22
hazard_code: Xn
safety_code: 16-26-36-45
hazard_class: 3
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 1 件

使用3-Ethynyl-α,α,α-trifluorotoluene may be used to synthesize:1-thioacetyl-4[3-trifluoromethyl-1-(ethynyl)phenyl]benzene4-{[4-(3-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl]methyl}benzoic acid4-{4-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazol-1-yl}benzoic acid