3,5-ビス(トリフルオロメチル)ベンズアルデヒド

3,5-Bis(trifluoromethyl)benzaldehyde

HCID 136247CAS 401-95-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N
分子式: C9H4F6O
平均分子量: 242.12 g/mol
単同位体質量: 242.01663372

名称と識別子

優先名称: 3,5-Bis(trifluoromethyl)benzaldehyde
IUPAC: 3,5-bis(trifluoromethyl)benzaldehyde
現地名: 3,5-ビス(トリフルオロメチル)ベンズアルデヒド
英語名: 3,5-Bis(trifluoromethyl)benzaldehyde
分子式: C9H4F6O
分子量: 242.12

名称と別名

3,5-Bis(trifluoromethyl)benzaldehyde401-95-63,5-di(Trifluoromethyl)benzaldehydeLDWLIXZSDPXYDR-UHFFFAOYSA-DTXSID80193141RefChem:91381DTXCID90115632628-052-5InChI=1/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4HLDWLIXZSDPXYDR-UHFFFAOYSA-NMFCD000102063,5-Bistrifluoromethylbenzaldehyde

名称をさらに表示

3,5-ビス(トリフルオロメチル)ベンズアルデヒド3,5-ジ(トリフルオロメチル)ベンズアルデヒド3，5ビス（トリフルオロメチル）ベンズアルデヒド3,5‐ビス(トリフルオロメチル)ベンズアルデヒド3,5-(トリフルオロメチル)ベンズアルデヒドMBT-BADTIMTEC-BB SBB0066613,5-Bis(trifluorometcas 401-95-6 manufacturerTRIFLUOROMETHYL BENZALDEHYDE3,5-diCF3-benzaldehyde radical5-Bis(trifluoroMethyl)benzaldehyde3,5-BSI(TRIFLUOROMETHYL)BENZALDEHYDE

3,5-bis-trifluoromethyl-benzaldehydeBenzaldehyde, 3,5-bis(trifluoromethyl)-3,5-(Trifluoromethyl)benzaldehyde; 3,5-Ditrifluoromethylbenzaldehyde3,5-bis-(Trifluoromethyl)benzaldehydeSCHEMBL66819SCHEMBL728390CHEMBL5286407BIS-(Trifluoromethyl)benzaldehyde

データベース識別子

CAS: 401-95-6
PubChem CID: 136247
DTXSID: DTXSID80193141
ChEMBL: CHEMBL5286407
EC Number: 628-052-5
Nikkaji: J265.911E

物性

構造計算による物性

XLogP: 3.7
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 1
重原子数: 16
形式電荷: 0
複雑度: 234

物理化学的性質

沸点: 37 °C1.3 · 37 °C1.3 mm Hg(lit.)
比重(密度): 1.469 g/mL · 1.469 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.422(lit.)
闪点: 158 °F · 158 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 液体
比重: 1.469 · 1.469
色: 無色透明～黄色
水溶解度: 水に不溶。多くの有機溶媒に可溶。
BRN: 1884058 · 1884058
InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
CAS データベース: 401 · 401-95-6(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3,5-Bis(trifluoromethyl)benzaldehyde(401-95-6)

化学的性質

化学的特性clear colorless to 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 (98.5%): 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 65 reports by companies from 9 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.