4-(ジフルオロメトキシ)ベンズアルデヒド

p-(Difluoromethoxy)benzaldehyde

HCID 2736986CAS 73960-07-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(OC(F)F)cc1
InChIKey: ZWCXOJYJJINQGU-UHFFFAOYSA-N
分子式: C8H6F2O2
平均分子量: 172.13 g/mol
単同位体質量: 172.03358575

名称と識別子

優先名称: p-(Difluoromethoxy)benzaldehyde
IUPAC: 4-(difluoromethoxy)benzaldehyde
現地名: 4-(ジフルオロメトキシ)ベンズアルデヒド
英語名: 4-(DIFLUOROMETHOXY)BENZALDEHYDE
分子式: C8H6F2O2
分子量: 172.13

名称と別名

4-(Difluoromethoxy)benzaldehyde73960-07-3p-(Difluoromethoxy)benzaldehydeEINECS 277-653-5DTXSID30224696RefChem:857943DTXCID60147187277-653-54-difluoromethoxybenzaldehydeMFCD00042252benzaldehyde, 4-(difluoromethoxy)-P-DIFLUOROMETHOXYBENZALDEHYDE

名称をさらに表示

4-(ジフルオロメトキシ)ベンズアルデヒドAKOS B006820AKOS BBS-00000693VITAS-BB TBB000651TIMTEC-BB SBB003837BENZALDEHYDE,4-(DIFLUOROMETHOXY)4-(Difluoromethoxy)benzaldehyde>4-(Difluoromethoxy)benzaldehyde98%4-(Difluoromethoxy)benzaldehyde 98%

4-difluoromethoxy benzaldehyde4-Difluoromethoxy-benzaldehydeWE2PLJ94SASCHEMBL607344SCHEMBL2172130ALBB-000217CL8351SBB003837

データベース識別子

CAS: 73960-07-3
PubChem CID: 2736986
DTXSID: DTXSID30224696
UNII: WE2PLJ94SA
EC Number: 277-653-5
Nikkaji: J318.902C

物性

構造計算による物性

XLogP: 2.7
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 142

物理化学的性質

沸点: 222 °C · 222 °C (lit.)
比重(密度): 1.302 g/mL · 1.302 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.503(lit.)
闪点: 228 °F · 228 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: clear liquid
色: Colorless to Light yellow
BRN: 3049286 · 3049286
InChI: 1S/C8H6F2O2/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-5,8H
InChIKey: ZWCXOJYJJINQGU-UHFFFAOYSA-N
SMILES: FC(F)Oc1ccc(C=O)cc1
CAS データベース: 73960 · 73960-07-3(CAS DataBase Reference)

化学的性質

化学的特性light yellow liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (87.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (87.5%)

安全データ

wgk: 3
hs_code: 29130000
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39-37/39-24/25
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野

使用4-(Difluoromethoxy)benzaldehyde may be used for the preparation of 4-(4-difluoro-methoxy-phen-yl)-1,2,3,4,5,6,7,8-octa-hydro-quinazoline-2,5-dione, via one-pot three-component reaction with cyclo-hexane-1,3-dione and urea.

一般的な説明4-(Difluoromethoxy)benzaldehyde is a p-difluoromethoxy substituted benzaldehyde.