2,2,2-트리플루오로-3'-(트리플루오로메틸)아세토페논

2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone

HCID 136559

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 721-37-9
표준 SMILES: O=C(c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIKey: MDCHHRZBYSSONX-UHFFFAOYSA-N
분자식: C9H4F6O
평균 분자량: 242.12 g/mol
단동위원소 질량: 242.01663407

이름 및 식별자

우선 이름: 2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone
IUPAC: 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
현지명: 2,2,2-트리플루오로-3'-(트리플루오로메틸)아세토페논
영어명: 2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone
분자식: C9H4F6O
분자량: 242.12

이름 및 동의어

2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenoneRefChem:440491625-956-1721-37-92,2,2-Trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone2,2,2-Trifluoro-1-(3-(trifluoromethyl)phenyl)ethanoneMFCD000612752,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethan-1-one2,2,2-Trifluoro-1-(3-trifluoromethylphenyl)ethanoneCHEMBL865462,2,2-Trifluoro-3 inverted exclamation marka-(trifluoromethyl)acetophenone3-Trifluoromethyltrifluoroacetophenone

이름 더 보기

2,2,2-트리플루오로-3'-(트리플루오로메틸)아세토페논3-TRIFLUOROMETHYL-A,A,A-TRIFLUOROACETOPHENONE2,2,2-Trifluoro-(trifluoroMethyl)acetophenone3-(Trifluoromethyl)phenyl(trifluoromethyl) ketone2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone97%2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone98%2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone 98%2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]-ethylone

3-(Trifluoromethyl)-alpha,alpha,alpha-trifluoroacetophenone2,2,2-trifluoro-1-(3-(trifluoromethyl)phenyl)ethan-1-one3-Trifluoromethyl-.alpha.,.alpha.,.alpha.-trifluoroacetophenoneNSC55520Ethanone, 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]-SCHEMBL112328SCHEMBL20526132DTXSID00222422

데이터베이스 식별자

CAS: 721-37-9
PubChem CID: 136559
DTXSID: DTXSID00222422
ChEMBL: CHEMBL86546
EC Number: 625-956-1
Nikkaji: J265.919K

물성

구조 계산 물성

XLogP: 3.6
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 7
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 266

물리화학적 성질

녹는점: 76 · 76-77 °C
끓는 점: 65 · 65-67 °C24 mm Hg(lit.)
밀도: 1.418 g/mL · 1.418 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.415(lit.)
인화점: 139 °F · 139 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: Clear, almost colourless (hint of peach)
InChI: 1S/C9H4F6O/c10-8(11,12)6-3-1-2-5(4-6)7(16)9(13,14)15/h1-4H
InChIKey: MDCHHRZBYSSONX-UHFFFAOYSA-N
SMILES: FC(F)(F)C(=O)c1cccc(c1)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, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 40 reports by companies from 3 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: 2914790090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 3.2
위험 참고 사항: Irritant/Lachrymator
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

일반 설명Preparation of 2,2,2-trifluoro-3′-(trifluoromethyl)acetophenone (3-trifluoromethyltrifluoroacetophenone) by Grignard synthesis using m-trifluoromethylbromo-benzene and trifluoroacetic acid has been reported.