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)

기본 정보

CAS: 1398610-04-2
표준 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
분자식: C25H21Cl2F4NO4
평균 분자량: 546.3 g/mol
단동위원소 질량: 545.07837639

이름 및 식별자

우선 이름: 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
영어명: 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
분자식: C25H21Cl2F4NO4
분자량: 546.34

이름 및 동의어

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

물성

구조 계산 물성

XLogP: 5.9
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 8
회전 가능 결합 수: 5
무거운 원자 수: 36
형식 전하: 0
복잡도: 887

물리화학적 성질

끓는 점: 623 · 623.0±55.0 °C(Predicted)
밀도: 1.43 at · 1.43 at 20℃
증기압: 0 · 0-0Pa at 20-25℃
물리적 상태: Solid:particulate/powder
산도 계수 (pKa): -1.09 · -1.09±0.20(Predicted)
LogP: 7 · 7

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

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

Hazard Classes and CategoriesAcute Tox. 4 (93.3%)

안전 데이터

신호 어: Warning
유해·위험 문구: 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H302

화학 및 산업

공급사2 곳

山东诚创蓝海医药科技有限公司0531-58897130 15508676053 · [email protected]

四川嘉瑛莱科技有限责任公司028-64159575 · [email protected]

화합물 노트

불러오는 중…

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