3-(2-클로로-4-트리플루오로메틸페녹시)벤조산

3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid

HCID 91685CAS 63734-62-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1
InChIKey: ONKRUAQFUNKYAX-UHFFFAOYSA-N
분자식: C14H8ClF3O3
평균 분자량: 316.66 g/mol
단동위원소 질량: 316.0114063

이름 및 식별자

우선 이름: 3-[2-Chloro-4-(trifluoromethyl)phenoxy]benzoic acid
IUPAC: 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid
현지명: 3-(2-클로로-4-트리플루오로메틸페녹시)벤조산
영어명: 3-(2-Chloro-4-trifluoromethylphenoxy)benzoic acid
분자식: C14H8ClF3O3
분자량: 316.66

이름 및 동의어

3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoic acid3-(2-chloro-4-trifluoromethylphenoxy)benzoic acidEINECS 264-433-9UNII-IFR9214DL2IFR9214DL2Benzoic acid, 3-(2-chloro-4-(trifluoromethyl)phenoxy)-Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]-DTXSID40281213-((2-CHLORO-.ALPHA.,.ALPHA.,.ALPHA.-TRIFLUORO-4-TOLYL)OXY)BENZOIC ACIDRefChem:92167DTXCID008121

이름 더 보기

3-(2-클로로-4-트리플루오로메틸페녹시)벤조산3-[2-chloro-4-(trifluoromethyl)phenoxy]-benzoicaci3-(2-chloro-4-(trifluoromethyl)phenoxy)-benzoicacibenzoicacid,3-(2-chloro-4-(trifluoromethyl)phenoxy)-

3-((2-CHLORO-ALPHA,ALPHA,ALPHA-TRIFLUORO-4-TOLYL)OXY)BENZOIC ACID264-433-963734-62-3MFCD01762544C14H8ClF3O3SCHEMBL3791436SCHEMBL30278570AKOS015960893

데이터베이스 식별자

CAS: 63734-62-3
PubChem CID: 91685
DTXSID: DTXSID4028121
UNII: IFR9214DL2
EC Number: 264-433-9
Nikkaji: J286.546G

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 3
무거운 원자 수: 21
형식 전하: 0
복잡도: 375

물리화학적 성질

끓는 점: 374 · 374.0±42.0 °C(Predicted)
밀도: 1.4411 · 1.4411 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.92 · 3.92±0.10(Predicted)
Henry's Law Constant: 6.4 · 6.4×102 mol/(m3Pa) at 25℃, Zhang et al. (2010)
EPA: 3 · Benzoic acid, 3-[2-chloro-4-(trifluoromethyl)phenoxy]- (63734-62-3)

안전 및 규제

안전 데이터

tsca: TSCA listed

화학 및 산업

응용 분야 · 1건

용도3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid can be used in the optimisation study of the aromatic nitration reaction process. Taking the nitration of 3-(2-Chloro-4-(trifluoromethyl)phenoxy)benzoic acid as an example, a continuous-flow mixed-acid aromatic nitration process was developed within a droplet-type microreactor. The effects of key operating parameters were systematically characterised. This process lays the foundation for subsequent production of acifluorfen.