5-(트리플루오로메톡시)이사틴

5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione

HCID 2732752CAS 169037-23-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1Nc2ccc(OC(F)(F)F)cc2C1=O
InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
분자식: C9H4F3NO3
평균 분자량: 231.13 g/mol
단동위원소 질량: 231.01432765

이름 및 식별자

우선 이름: 5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dione
IUPAC: 5-(trifluoromethoxy)-1H-indole-2,3-dione
현지명: 5-(트리플루오로메톡시)이사틴
영어명: 5-(Trifluoromethoxy)isatin
분자식: C9H4F3NO3
분자량: 231.13

이름 및 동의어

5-(trifluoromethoxy)-2,3-dihydro-1H-indole-2,3-dioneRefChem:531719968-686-2169037-23-45-(Trifluoromethoxy)isatin5-(TRIFLUOROMETHOXY)INDOLINE-2,3-DIONE5-(trifluoromethoxy)-1H-indole-2,3-dione5-trifluoromethoxyisatin1H-Indole-2,3-dione, 5-(trifluoromethoxy)-MFCD001925245-(Trifluoromethoxy)-2,3-indolinedione5-trifluoromethoxy isatin

이름 더 보기

5-(트리플루오로메톡시)이사틴5-(트라이플루오로메톡시)이사틴BUTTPARK 34\07-905-(Trifluoromethoxy)isatin 97%5-(TRIFLUOROMETHOXYL)INDOLINE-2,3-DIONE5-(Trifluoromethoxy)indoline-2,3-dione97%

5-(trifluoromethoxy)-isatinBGN7HVV394BDBM228165-(Trifluoromethoxy)isatin, 98%5-(Trifluoromethoxy)indole-2,3-dioneSB34179AC-24982PD182431

데이터베이스 식별자

CAS: 169037-23-4
PubChem CID: 2732752
DTXSID: DTXSID20369742
ChEMBL: CHEMBL116649
UNII: BGN7HVV394
EC Number: 968-686-2
Nikkaji: J1.422.471H

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 55.4 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 328

물리화학적 성질

녹는점: 170 · 170-172 °C(lit.)
밀도: 1.562 · 1.562±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 8.49 · 8.49±0.20(Predicted)
물리적 상태: powder to crystal
색상: 밝은 노란색에서 갈색까지
수용성: 물에 불용성.
InChI: 1S/C9H4F3NO3/c10-9(11,12)16-4-1-2-6-5(3-4)7(14)8(15)13-6/h1-3H,(H,13,14,15)
InChIKey: XHAJMVPMNOBILF-UHFFFAOYSA-N
SMILES: FC(F)(F)Oc1ccc2NC(=O)C(=O)c2c1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29339900
hazard_code: Xi
safety_code: 24/25
위험 참고 사항: Irritant/Keep Cold
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-(Trifluoromethoxy)isatin is used as a reactant for preparation of oxindole derivatives as TAk1 kinase inhibitors and of isatin thiosemicarbazones via condensation with thiosemicarbazones as herpes simplex virus (HSV) inhibitors. It is also used as a reactant for synthesis of 3-substituted 2-indolinone RET kinase inhibitors and for preparation of indolone acetamides as antiseizure agents.