CAS 4021-50-5 4-[(Trifluoromethyl)sulfanyl]benzaldehyde (HCID 2777846)

基本情報

CAS: 4021-50-5
標準SMILES: O=Cc1ccc(SC(F)(F)F)cc1
InChIKey: OPAXHVNZGUGCKW-UHFFFAOYSA-N
分子式: C8H5F3OS
平均分子量: 206.19 g/mol
単同位体質量: 206.00132044

名称と識別子

優先名称: 4-[(Trifluoromethyl)sulfanyl]benzaldehyde
IUPAC: 4-(trifluoromethylsulfanyl)benzaldehyde
現地名: 4-(トリフルオロメチルチオ)ベンズアルデヒド
英語名: 4-(Trifluoromethylthio)benzaldehyde
分子式: C8H5F3OS
分子量: 206.18

名称と別名

4-[(trifluoromethyl)sulfanyl]benzaldehyde4-((Trifluoromethyl)sulfanyl)benzaldehydeRefChem:509996670-301-54021-50-54-(Trifluoromethylthio)benzaldehyde4-((Trifluoromethyl)thio)benzaldehyde4-[(trifluoromethyl)thio]benzaldehyde4-(trifluoromethylsulfanyl)benzaldehydeMFCD00129191Benzaldehyde, 4-[(trifluoromethyl)thio]-DTXSID90380681

名称をさらに表示

4-(トリフルオロメチルチオ)ベンズアルデヒド4-(トリフルオロメチルチオ)ベンズアルデヒド, 90+%4-[(トリフルオロメチル)スルファニル]ベンズアルデヒド4-[(トリフルオロメチル)チオ]ベンズアルデヒド4-Bromo-2-chloro-7-nitroaniline4-TRIFLUOMETHYLTHIO BENZOLDEHYE4-trifluomethylthio benzoldehyde4-(Trifluoromethylthio)benzaldehyde98%4-(Trifluoromethylthio)benzaldehyde 98%4-(Trifluoromethylthio)benzaldehyde, 90+%4-(Trifluoromethylthio)benzaldehyde ,p-(Trifluoromethylthio)benzaldehyde

FS-4245SY0489694-(Trifluoromethylthio)benzaldehyde, 90%4-[(trifluoromethyl)sulphanyl]benzaldehydeZ166646638AM62291A824984SCHEMBL833952

データベース識別子

CAS: 4021-50-5
PubChem CID: 2777846
DTXSID: DTXSID90380681
EC Number: 670-301-5
Nikkaji: J2.649.856B

物性

構造計算による物性

XLogP: 3.1
極性表面積: 42.4 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 173

物理化学的性質

融点: 29 · 29-31 °C (lit.)
沸点: 219 °C · 219 °C (lit.)
比重(密度): 1 · 1,31 g/cm3
屈折率: 20 · n20/D 1.511(lit.)
闪点: 212 °F · 212 °F
貯蔵温度: Room temperature.
外見: powder to lump to clear liquid
色: White or Colorless to Yellow
BRN: 2328411 · 2328411
InChI: 1S/C8H5F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-5H
InChIKey: OPAXHVNZGUGCKW-UHFFFAOYSA-N
SMILES: FC(F)(F)Sc1ccc(C=O)cc1
CAS データベース: 4021 · 4021-50-5(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.