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기본 정보
- CAS
14618-45-2- 표준 SMILES
O=C(c1c[nH]c2ccccc12)C(F)(F)F- InChIKey
LCMDCXWSHDFQKP-UHFFFAOYSA-N- 분자식
- C10H6F3NO
- 평균 분자량
- 213.16 g/mol
- 단동위원소 질량
- 213.0401483
이름 및 식별자
- 우선 이름
- 3-(Trifluoroacetyl)indole
- IUPAC
- 2,2,2-trifluoro-1-(1H-indol-3-yl)ethanone
- 현지명
- 3-(트리플루오로아세틸)인돌
- 영어명
- 3-(Trifluoroacetyl)indole
- 분자식
- C10H6F3NO
- 분자량
- 213.16
이름 및 동의어
3-(Trifluoroacetyl)indole14618-45-22,2,2-Trifluoro-1-(1H-indol-3-yl)-ethanoneDTXSID50343338Ketone, indol-3-yl-trifluoromethyl-RefChem:92742DTXCID10294418623-891-3LCMDCXWSHDFQKP-UHFFFAOYSA-N2,2,2-trifluoro-1-(1H-indol-3-yl)ethanoneEthanone, 2,2,2-trifluoro-1-(1H-indol-3-yl)-MFCD00182114
이름 더 보기
3-(트리플루오로아세틸)인돌3-(TRIFLUOROACETYL)INDOLE 99%3-Indolyl trifluoromethyl ketone
2,2,2-Trifluoro-1-(1H-indol-3-yl)-1-ethanone2,2,2-trifluoro-1-(1H-indol-3-yl)ethan-1-one2,2,2-trifluoro-1-indol-3-ylethan-1-one3-(trifluoroacetyl)-1H-indole3-trifluoroacetylindole3-trifluoroacetyl-1H-indoleCBDivE_001419MLS001029784
데이터베이스 식별자
- CAS
14618-45-2- PubChem CID
- 589126
- DTXSID
DTXSID50343338- ChEMBL
CHEMBL58199- EC Number
- 623-891-3
- Nikkaji
- J856.857J
물성
구조 계산 물성보충 중
- XLogP
- 3.4
- 극성 표면적
- 32.9 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 264
실험 및 물리화학적 성질
Solubility20.2 [ug/mL] (The mean of the results at pH 7.4)
물리화학적 성질
- 녹는점
- 211 · 211-214 °C(lit.)
- 끓는 점
- 308.6 · 308.6±37.0 °C(Predicted)
- 밀도
- 1.423 · 1.423±0.06 g/cm3(Predicted)
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 14.31 · 14.31±0.30(Predicted)
- 물리적 상태
- 고체
- 색상
- 흰색에서 거의 흰색
- InChI
- 1S/C10H6F3NO/c11-10(12,13)9(15)7-5-14-8-4-2-1-3-6(7)8/h1-5,14H
- InChIKey
- LCMDCXWSHDFQKP-UHFFFAOYSA-N
- SMILES
- FC(F)(F)C(=O)c1c[nH]c2ccccc12
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)
Aggregated GHS information provided per 40 reports by companies from 3 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)
안전 데이터
- wgk
- 3
- HS 번호
- 2933992000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Reactant for enantioselective synthesis of indoles via palladium-catalyzed kinetic asymmetrical alkylation. Reactant for preparation of N-pyridinyl indolecarboxamides via amidation of aminopyridine derivatives. with indolecarboxylic acid 2 Reactant for preparation of mast cell tryptase inhibitors, starting from indoles; using amidation as the key step 3 Reactant for formation of Michael adducts via Baylis-Hillman reaction 4 Reactant for preparation of indolecarboxamides via haloform cleavage of (trifluoroacetyl)indole with lithium dialkylamides.
일반 설명3-(Trifluoroacetyl)indole is a heterocyclic trifluoromethyl ketone. One of the methods reported for its synthesis is by the reaction of indole with trifluoroacetic anhydride.
상·하류 제품 정보
하류 제품
공급사59 곳
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海药诚医药科技合伙企业（有限合伙）400-6181121 18616381138 · [email protected]
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