CAS 875548-97-3 4'-Fluoro-2'-methoxy-5'-(1-methylethyl)-4-(trifluoromethyl)(1,1'-biphenyl)-2-methanol (HCID 53363828)

基本情報

CAS: 875548-97-3
標準SMILES: COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CO
InChIKey: XSZIJSCGSTXKKI-UHFFFAOYSA-N
分子式: C18H18F4O2
平均分子量: 342.3 g/mol
単同位体質量: 342.12429246

名称と識別子

優先名称: 4'-Fluoro-2'-methoxy-5'-(1-methylethyl)-4-(trifluoromethyl)(1,1'-biphenyl)-2-methanol
IUPAC: [2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methanol
現地名: (4'-フルオロ-5'-イソプロピル-2'-メトキシ-4-トリフルオロメチル-ビフェニル-2-イル)メタノール
英語名: 4'-Fluoro-2'-methoxy-5'-isopropyl-4-trifluoromethyl-1,1'-biphenyl-2-methanol
分子式: C18H18F4O2
分子量: 342.33

名称と別名

875548-97-34'-Fluoro-2'-methoxy-5'-(1-methylethyl)-4-(trifluoromethyl)(1,1'-biphenyl)-2-methanol4'-Fluoro-2'-methoxy-5'-(1-methylethyl)-4-(trifluoromethyl)[1,1'-biphenyl]-2-methanolRefChem:283421(4'-FLUORO-5'-ISOPROPYL-2'-METHOXY-4-TRIFLUOROMETHYL-BIPHENYL-2-YL)METHANOL{2-[4-fluoro-2-methoxy-5-(propan-2-yl)phenyl]-5-(trifluoromethyl)phenyl}methanolMFCD162941844'-FLUORO-2'-METHOXY-5'-ISOPROPYL-4-TRIFLUOROMETHYL-1,1'-BIPHENYL-2-METHANOL[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methanol(4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methanol[4'-fluoro-2'-methoxy-5'-(propan-2-yl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]methanol4'-Fluoro-2'-methoxy-5'-(1-methylethyl)-4-(trifluoromethyl)-[1,1'-biphenyl]-2-methanol

名称をさらに表示

(4'-フルオロ-5'-イソプロピル-2'-メトキシ-4-トリフルオロメチル-ビフェニル-2-イル)メタノールAnacetrapib Intermediate 54'-FLUORO-2'-METHOXY-5'-ISOPROPYL-4-TRIFLUOROMETHYL-1,1'-BIP...

物性

構造計算による物性

XLogP: 4.7
極性表面積: 29.5 Å²
水素結合供与体数: 1
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 24
形式電荷: 0
複雑度: 399

物理化学的性質

沸点: 364.5 · 364.5±42.0 °C(Predicted)
比重(密度): 1.221 · 1.221±0.06 g/cm3 (20 ºC 760 Torr)
貯蔵温度: Store at Room Tem.
酸解離定数(Pka): 14.01 · 14.01±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]；H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

P264+P265, P273, P280, P305+P354+P338, P317, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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.