에틸4,4,4-트리플루오로부트-2-에노에이트

Ethyl 4,4,4-trifluorobut-2-enoate

HCID 141226

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 406-10-0
표준 SMILES: CCOC(=O)C=CC(F)(F)F
InChIKey: ZKRJCMKLCDWROR-UHFFFAOYSA-N
분자식: C6H7F3O2
평균 분자량: 168.11 g/mol
단동위원소 질량: 168.03981412

이름 및 식별자

우선 이름: Ethyl 4,4,4-trifluorobut-2-enoate
IUPAC: ethyl 4,4,4-trifluorobut-2-enoate
현지명: 에틸4,4,4-트리플루오로부트-2-에노에이트
영어명: ethyl 4,4,4-trifluorobut-2-enoate
분자식: C6H7F3O2
분자량: 168.11

이름 및 동의어

ethyl 4,4,4-trifluorobut-2-enoate406-10-02-BUTENOIC ACID, 4,4,4-TRIFLUORO-, ETHYL ESTERButenoic acid, 4,4,4-trifluoro-, ethyl esterSCHEMBL195984ethyl 3-trifluoromethylacrylateSCHEMBL8351346SCHEMBL8351348ethyl beta-trifluoromethylacrylateDTXSID601246386AB010003-trifluoromethylacrylic acid ethyl ester

이름 더 보기

에틸4,4,4-트리플루오로부트-2-에노에이트

DB-0700574,4,4-TRIFLUORO-2-BUTENOIC ACID ETHYL ESTER

데이터베이스 식별자

CAS: 406-10-0
PubChem CID: 141226
DTXSID: DTXSID601246386
EC Number: 609-851-8

물성

구조 계산 물성

XLogP: 1.8
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

밀도: 1.125 g/mL · 1.125 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.3601(lit.)
인화점: 26 °C · 26°C
물리적 상태: liquid
끓는 점: 114 · 114-115°C(lit.)
InChI: 1S/C6H7F3O2/c1-2-11-5(10)3-4-6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKey: ZKRJCMKLCDWROR-ONEGZZNKSA-N
SMILES: CCOC(=O)\C=C\C(F)(F)F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

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

P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, 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 CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 3272 3 / PGIII
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도Ethyl 4,4,4-trifluorocrotonate was used in the synthesis of (2S,3S)-3-methyl- and (2S,3S)-3-trifluoromethylpyroglutamic acid. It undergoes diastereoselective Michael addition reaction with ethyl crotonate.

일반 설명The Michael reaction between ethyl 4,4,4-trifluorocrotonate and a Ni(II) complex of the Schiff base of glycine with (S)-o-[N-(N-benzylprolyl)amino]benzophenone was studied.