5-(트리플루오로메틸)인돌

5-(trifluoromethyl)-1H-indole

HCID 2763075

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 100846-24-0
표준 SMILES: FC(F)(F)c1ccc2[nH]ccc2c1
InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N
분자식: C9H6F3N
평균 분자량: 185.15 g/mol
단동위원소 질량: 185.04523368

이름 및 식별자

우선 이름: 5-(trifluoromethyl)-1H-indole
IUPAC: 5-(trifluoromethyl)-1H-indole
현지명: 5-(트리플루오로메틸)인돌
영어명: 5-(Trifluoromethyl)indole
분자식: C9H6F3N
분자량: 185.15

이름 및 동의어

5-(trifluoromethyl)-1H-indoleRefChem:531745634-474-05-(TRIFLUOROMETHYL)INDOLE100846-24-05-Trifluoromethylindole1H-Indole, 5-(trifluoromethyl)-MFCD03095341SCHEMBL4389975-(Trifluoromethyl)indole, 97%DTXSID30376720CS-W008231

이름 더 보기

5-(트리플루오로메틸)인돌5-(Trifluoromethyl)indole 97%5-TRIFLUOROMETHYL INDOLE ,98%1H-Indole,5-(trifluoroMethyl)-1H-INDOLE, 5-(TRIFLU OROMETHYL)- (9CI)Ethane,1-(2-bromoethoxy)-2-(5-methoxyethoxy)-

FS-3578SB152325-trifluoromethyl indoleJ-000232Z4451723645-Trifluoromethyl-1H-indole5-TrifluoromethylFT-0601320

데이터베이스 식별자

CAS: 100846-24-0
PubChem CID: 2763075
DTXSID: DTXSID30376720
EC Number: 634-474-0
Nikkaji: J1.198.319G

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 15.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 13
형식 전하: 0
복잡도: 190

물리화학적 성질

녹는점: 67 · 67-70 °C
끓는 점: 256.7 · 256.7±35.0 °C(Predicted)
밀도: 1.367 · 1.367±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 15.94 · 15.94±0.30(Predicted)
물리적 상태: 가루
색상: 노란색
InChI: 1S/C9H6F3N/c10-9(11,12)7-1-2-8-6(5-7)3-4-13-8/h1-5,13H
InChIKey: LCFDJWUYKUPBJM-UHFFFAOYSA-N
SMILES: FC(F)(F)c1ccc2[nH]ccc2c1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H300 (88.9%): Fatal if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 45 reports by companies from 5 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 2 (88.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2933998090
risk_code: 25-36/37/38
hazard_code: Xi,T
safety_code: 26-36/37-45
포장분류: Ⅲ
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 2 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야 · 1건

용도In 3-Naphthylindole construction by rhodium (II)-catalyzed regioselective direct arylation of indoles with 1-diazonaphthalen-2-(1H)-ones treatment of 5-(trifluoromethyl)indole(1k) or 6-(trifluoromethyl)indole (1l) with 2a afforded the desired products 3k (86%)and 3l (86%).