Benzene, 2-chloro-1-fluoro-4-(trifluoromethyl)-

HCID 157153CAS 78068-85-6

기본 정보

표준 SMILES: Fc1ccc(C(F)(F)F)cc1Cl
InChIKey: BKHVEYHSOXVAOP-UHFFFAOYSA-N
분자식: C7H3ClF4
평균 분자량: 198.54 g/mol
단동위원소 질량: 197.98594066

이름 및 식별자

우선 이름: Benzene, 2-chloro-1-fluoro-4-(trifluoromethyl)-
IUPAC: 2-chloro-1-fluoro-4-(trifluoromethyl)benzene
영어명: 3-Chloro-4-fluorobenzotrifluoride
분자식: C7H3ClF4
분자량: 198.55

이름 및 동의어

3-Chloro-4-fluorobenzotrifluoride78068-85-62-chloro-1-fluoro-4-(trifluoromethyl)benzeneBenzene, 2-chloro-1-fluoro-4-(trifluoromethyl)-DTXSID1074884RefChem:562571DTXCID2048111616-586-1MFCD000422073-chloro-4-fluoro benzotrifluoride3-Cholor-4-fluorobenzo-trifluoride1-chloro-2-fluoro-5-(trifluoromethyl)benzene

이름 더 보기

3-chloro-4-fluorobezotrilfuoride3-Cholor-4-Fluorobenzo-Trifluori-Chloro-4-fluorobenzotrifluoride3-chloro-4-fluorotrifluorotoluene3-chloro-4-chlorobenzotrifluoride3-chloro-4-fluorobenzontrifluoride3-chloro-4-fluorobenzene trifluoro

113547-40-33-chloro-4-fluoro-1-(trifluoromethyl)benzene3-Chloro-alpha,alpha,alpha,4-tetrafluorotolueneSCHEMBL230800SCHEMBL715069SCHEMBL298273353-chloro-4-fluoro-benzotrifluoride3-chloro-4-fluoro-benzo trifluoride

데이터베이스 식별자

CAS: 78068-85-6
PubChem CID: 157153
DTXSID: DTXSID1074884
EC Number: 616-586-1
Nikkaji: J157.846D

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 156

실험 및 물리화학적 성질

PFASPFAS -> PFAS identified in REACH Regulation EC No. 1272/2008

물리화학적 성질

끓는 점: 137 ℃ · 137℃
밀도: 1 · 1,49 g/cm3
굴절률: 1.4355 · 1.4355
인화점: 42 ° · 42°(108°F)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 기름
색상: 무색의
BRN: 4309386 · 4309386
Henry's Law Constant: 2.4 · 2.4×10-4 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: InChI=1S/C7H3ClF4/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
InChIKey: BKHVEYHSOXVAOP-UHFFFAOYSA-N
SMILES: C1(F)=CC=C(C(F)(F)F)C=C1Cl
EPA: 2 · Benzene, 2-chloro-1-fluoro-4-(trifluoromethyl)- (78068-85-6)

화학적 성질

Clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (55.6%): 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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 21-01-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27506

Hazard Classes and CategoriesFlam. Liq. 3 (55.6%)

안전 데이터

tsca: TSCA listed
ridadr: 1993
HS 번호: 29039990
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36
포장분류: Ⅲ
위험 등급: 3
위험 참고 사항: Irritant

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzene, 2-chloro-1-fluoro-4-(trifluoromethyl)-: ACTIVE

응용 분야

용도3-Chloro-4-fluorobenzotrifluoride acts as a reagent in the synthesis of β-substituted 3-(4-aryloxyaryl)propanoic acid as GPR40 agonists.

상·하류 제품 정보

상류 원료

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海策嵘生物科技有限公司[email protected]

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武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

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