CAS 1398610-04-2 tert-butyl 5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylate (HCID 124000325)

基本情報

CAS: 1398610-04-2
標準SMILES: CC(C)(C)OC(=O)N1CC2(C1)OCc1cc(C(=O)C=C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc12
InChIKey: MPLJXQMBXAYJDQ-UHFFFAOYSA-N
分子式: C25H21Cl2F4NO4
平均分子量: 546.3 g/mol
単同位体質量: 545.07837639

名称と識別子

優先名称: tert-butyl 5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylate
IUPAC: tert-butyl 6-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]spiro[1H-2-benzofuran-3,3'-azetidine]-1'-carboxylate
英語名: Spiro[azetidine-3,1'(3'H)-isobenzofuran]-1-carboxylic acid, 5'-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-oxo-2-buten-1-yl]-, 1,1-dimethylethyl ester
分子式: C25H21Cl2F4NO4
分子量: 546.34

名称と別名

1398610-04-2tert-butyl 5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylatetert-butyl 5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'H-spiro(azetidine-3,1'-isobenzofuran)-1-carboxylatetert-butyl 5'-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl]-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylateRefChem:894128848-454-6SCHEMBL12097210DTXSID801353402tert-Butyl 5'-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-2-butenoyl]-1H,3'H-spiro[azetidine-3,1'-[2]benzofuran]-1-carboxylate5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1- tert-butyl carboxylate5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1- tert-butyl carboxylateSpiro[azetidine-3,1'(3'H)-isobenzofuran]-1-carboxylic acid, 5'-[3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-oxo-2-buten-1-yl]-, 1,1-dimethylethyl ester

物性

構造計算による物性

XLogP: 5.9
極性表面積: 55.8 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 5
重原子数: 36
形式電荷: 0
複雑度: 887

物理化学的性質

沸点: 623 · 623.0±55.0 °C(Predicted)
比重(密度): 1.43 at · 1.43 at 20℃
蒸気圧: 0 · 0-0Pa at 20-25℃
外見: Solid:particulate/powder
酸解離定数(Pka): -1.09 · -1.09±0.20(Predicted)
LogP: 7 · 7

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 6.7% (2 of 30) of reports.

Warning

H302 (93.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 30 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 29-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/32330

Hazard Classes and CategoriesAcute Tox. 4 (93.3%)

安全データ

危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

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化合物ノート

読み込み中…

tert-butyl 5'-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-2-enoyl)-3'H-spiro[azetidine-3,1'-isobenzofuran]-1-carboxylate