7-Trifluoromethylisatin

HCID 604575CAS 391-12-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1Nc2c(cccc2C(F)(F)F)C1=O
InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
분자식: C9H4F3NO2
평균 분자량: 215.13 g/mol
단동위원소 질량: 215.01941303

개요

structure in first source

이름 및 식별자

우선 이름: 7-Trifluoromethylisatin
IUPAC: 7-(trifluoromethyl)-1H-indole-2,3-dione
영어명: 7-(Trifluoromethyl)indoline-2,3-dione
분자식: C9H4F3NO2
분자량: 215.13

이름 및 동의어

391-12-87-Trifluoromethylisatin7-(Trifluoromethyl)isatin7-(Trifluoromethyl)-1H-indole-2,3-dioneRLA848X4KRDTXSID70345455RefChem:547073DTXCID60296528672-653-57-(Trifluoromethyl)indoline-2,3-dione7-(trifluoromethyl)-2,3-dihydro-1h-indole-2,3-dione7-trifluoromethyl-1h-indole-2,3-dione

이름 더 보기

7-TRIFLUOROMET7-TrifluoroisatinBUTTPARK 24\07-407-TRIFLUOROMETHYLINDOLE7-(Trifluoromethyl)isatin 98%7-(Trifluoromethyl)isatin,97%1,4,7-trifluoroindole-2,3-dione

MFCD012484087-(trifluoromethyl)1h-indole-2,3-dione1H-INDOLE-2,3-DIONE, 7-(TRIFLUOROMETHYL)-UNII-RLA848X4KR7-trifluoromethyl indoline-2,3-dioneCS-W0027527-(trifluoromethyl)-1~{H}-indole-2,3-dione7-(Trifluoromethyl)indole-2,3-dione

데이터베이스 식별자

CAS: 391-12-8
PubChem CID: 604575
DTXSID: DTXSID70345455
ChEMBL: CHEMBL376435
UNII: RLA848X4KR
EC Number: 672-653-5
Nikkaji: J2.650.943B

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 46.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 313

물리화학적 성질

녹는점: 192 · 192-193
밀도: 1.525 · 1.525±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.43 · 9.43±0.20(Predicted)
색상: 매우 어두운 노란색에서 갈색까지
InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
SMILES: N1C2=C(C=CC=C2C(F)(F)F)C(=O)C1=O

화학적 성질

7-(Trifluoromethyl)indoline-2,3-dione is Brown Solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

HS 번호: 2933790090
risk_code: 22-36-52
hazard_code: Xi,Xn
safety_code: 26
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도7-(Trifluoromethyl)indoline-2,3-dione is an indole derivative as inhibitor of COX-1, COX-2, and catenin.Useful in the treatment of diseases such as: lung cancer, diabetes and Alzheimer disease.