4-에톡시-1,1,1-트리플루오로-3-부텐-2-온

4-Ethoxy-1,1,1-trifluoro-3-buten-2-one

HCID 2780395

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 17129-06-5
표준 SMILES: CCOC=CC(=O)C(F)(F)F
InChIKey: YKYIFUROKBDHCY-UHFFFAOYSA-N
분자식: C6H7F3O2
평균 분자량: 168.11 g/mol
단동위원소 질량: 168.03981412

이름 및 식별자

우선 이름: 4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
IUPAC: 4-ethoxy-1,1,1-trifluorobut-3-en-2-one
현지명: 4-에톡시-1,1,1-트리플루오로-3-부텐-2-온
영어명: 4-Ethoxy-1,1,1-trifluoro-3-buten-2-one
분자식: C6H7F3O2
분자량: 168.11

이름 및 동의어

17129-06-54-Ethoxy-1,1,1-trifluoro-3-buten-2-oneDTXSID70420776RefChem:522575DTXCID301073271629-004-64-ethoxy-1,1,1-trifluorobut-3-en-2-one3-BUTEN-2-ONE, 4-ETHOXY-1,1,1-TRIFLUORO-MFCD001921314-ethoxy-1,1,1-trifluoro-but-3-en-2-one(3Z)-4-ethoxy-1,1,1-trifluorobut-3-en-2-oneSCHEMBL22026

이름 더 보기

4-에톡시-1,1,1-트리플루오로-3-부텐-2-온(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-oneAKOS B022234uoro-3-buten-2-oneART-CHEM-BB B0222344-Ethoxy-1,1,1-trifL2-ethoxyvinyltrifluoroMethylketone4-ethoxy-1,1,1-trifluoro-3-buten-2-on4-Ethoxy-1,1,1-trifluorobut-3-en-2-on4-Ehoxy-1,1,1-trifluoro-3-buten-2-one4-Ethoxy-1,1,1-trifluoro-3-butan-2-one

4-Ethoxy-1,1,1-Trifluoro-3-Buten-2-One, Stab.4-ethoxy-trifluoro-but-3-en-2-oneAB04641SB11842(2-Ethyloxyvinyl) trifluoromethyl ketoneethoxy-1,1,1-trifluoro-3-buten-2-one4ethoxy-1,1,1-trifluoro-3-buten-2-one1,1,1-trifluoro-4-ethoxybut-3-en-2-one

데이터베이스 식별자

CAS: 17129-06-5
PubChem CID: 2780395
DTXSID: DTXSID70420776
EC Number: 629-004-6

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: -30 ℃ · -30℃
끓는 점: 51 · 51-53 °C/12 mmHg (lit.)
밀도: 1.18 g/mL · 1.18 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.406(lit.)
인화점: 125 °F · 125 °F
저장 조건: 2 · 2-8°C
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 액체
색상: 무색~황색
InChI: InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3
InChIKey: YKYIFUROKBDHCY-ONEGZZNKSA-N
SMILES: C(F)(F)(F)C(=O)C=COCC
LogP: 1.414 · 1.414 (est)

화학적 성질

light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P320, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 75 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 1224 3/PG 3
HS 번호: 29147000
risk_code: 10-40
hazard_code: Xn,F
safety_code: 16-36-36/37
포장분류: III
위험 등급: 3
위험 참고 사항: Flammable/Harmful
Hazard Classifications: Aquatic Chronic 3Carc. 2Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도4-Ethoxy-1,1,1-trifluoro-3-buten-2-one may be used in the synthesis of 4-dialkylamino-1,1,1-trifluorobut-3-ene-2-ones. It may be used for the synthesis of β-alkyl- or dialkylamino substituted enones bearing a CF3 group.

일반 설명4-Ethoxy-1,1,1-trifluoro-3-buten-2-one reacts with phenylmagnesium bromide to afford ethoxy group substitution products, while it reacts with organozinc compounds to yield products arising from 1,2-addition to the carbonyl group. 4-Ethoxy-1,1,1-trifluoro-3-buten-2-one on heating with triethyl phosphite affords [4+2] cycloaddition product, 2,2,2-triethoxy 2,3-dihydro-3-ethoxy-5-trifluoromethyl-1,2λ5-oxaphospholene, which on hydrolysis affords a 2-oxo-2-hydroxy-2, 3-dihydro-3-hydroxy 5-trifluoromethyl-1,2λ5-oxaphospholen. It reacts with amino to give the N-protected amino acids, which is useful for the peptide synthesis.