Ethyl 3,3,3-trifluoro-2-oxopropanoate (HCID 2737239)

이름 및 식별자

우선 이름: Ethyl 3,3,3-trifluoro-2-oxopropanoate
IUPAC: ethyl 3,3,3-trifluoro-2-oxopropanoate
영어명: Ethyl trifluoropyruvate
분자식: C5H5F3O3
분자량: 170.09

이름 및 동의어

13081-18-0ethyl 3,3,3-trifluoro-2-oxopropanoateRefChem:594533603-440-7Ethyl TrifluoropyruvateEthyl 3,3,3-trifluoropyruvateethyltrifluoropyruvateTrifluoropyruvic Acid Ethyl EsterMFCD001149353,3,3-Trifluoro-2-oxopropanoic Acid Ethyl Ester; Ethyl 2-Oxo-3,3,3-trifluoropropanoate; Ethyl 3,3,3-Trifluoropyruvate; Ethyl 3,3,3-Trifluoro-2-oxopropanoate; Ethyl Trifluoropyruvate;ethyl trifluorpyruvatePropanoic acid, 3,3,3-trifluoro-2-oxo-, ethyl ester

이름 더 보기

E-TFPARARECHEM AL BI 13003,3,3-TrifluoropyruvateEthyltrifluoropyruvate98%ETHYL 3,3,3-TRIFLUORO-2-OThreefluorideethylpyruvateEthyl trifluoropyruvate 98%

ethyl-trifluoropyruvateSCHEMBL166910Ethyl 3,3,3 trifluoropyruvateDTXSID503719343,3,3-Trifluoropyruvate ethyl esterFD2022SBB088358AKOS005063330

데이터베이스 식별자

CAS: 13081-18-0
PubChem CID: 2737239
DTXSID: DTXSID50371934
EC Number: 603-440-7
Nikkaji: J856.684D

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 172

물리화학적 성질

끓는 점: 42 °C · 42 °C(lit.)
밀도: 1.283 g/mL · 1.283 g/mL at 25 °C (lit.)
증기압: 12.49 hPa · 12.49hPa at 25℃
굴절률: 20 · n20/D 1.341(lit.)
인화점: 88 °F · 88 °F
저장 조건: 2 · Inert atmosphere,2-8°C
용해도: 디클로로메탄과 혼합 가능.
물리적 상태: 액체
색상: 무색~담황색 투명
BRN: 2087388 · 2087388
안정성: 수분에 민감한
InChI: InChI=1S/C5H5F3O3/c1-2-11-4(10)3(9)5(6,7)8/h2H2,1H3
InChIKey: KJHQVUNUOIEYSV-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(=O)C(F)(F)F
LogP: -0.05 · -0.05

화학적 성질

Clear pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (85.2%): Harmful if swallowed [Warning 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 (96.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 11 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

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17652

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (85.2%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (96.3%)

규제 정보

Regulatory InformationStatus: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/17652

안전 데이터

wgk: 3
ridadr: UN 3272 3/PG 3
HS 번호: 29183000
risk_code: 10-22-36/37/38
hazard_code: Xn,C,Xi
safety_code: 26-37/39-16
포장분류: III
위험 등급: 3
위험 참고 사항: Corrosive
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도Ethyl Trifluoropyruvate is used as a reagent in the preparation of potential biologically active compounds such as in the highly enantioselective organocatalytic hydroxyalkylation of indoles .

일반 설명Ethyl 3,3,3-trifluoropyruvate is a trifluoromethylated compound. Enantioselective Friedel–Crafts alkylation of simple phenols and indoles with ethyl 3,3,3-trifluoropyruvate under different reaction conditions have been reported.