2,5-비스(2,2,2-트리플루오로에톡시)벤조산

2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid

HCID 2736078CAS 35480-52-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N
분자식: C11H8F6O4
평균 분자량: 318.17 g/mol
단동위원소 질량: 318.0326777

이름 및 식별자

우선 이름: 2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid
IUPAC: 2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
현지명: 2,5-비스(2,2,2-트리플루오로에톡시)벤조산
영어명: 2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid
분자식: C11H8F6O4
분자량: 318.17

이름 및 동의어

2,5-bis(2,2,2-trifluoroethoxy)benzoic Acid35480-52-5FLECAINIDE ACIDBENZOIC ACID, 2,5-BIS(2,2,2-TRIFLUOROETHOXY)-ID4JP01L3WUNII-ID4JP01L3WDTXSID50371111EC 609-132-9FLECAINIDE ACID [USP IMPURITY]FLECAINIDE ACID (USP IMPURITY)RefChem:82697DTXCID70322145

이름 더 보기

2,5-비스(2,2,2-트리플루오로에톡시)벤조산5-Bis(2Flecainide Impurity 1Flecainide EP Impurity D2,5-Di(2,2,2-Trifluoroethoxy)B2-trifluoroethoxy)benzoic acidFlecainide Acetate EP Impurity DFlecainide acetate impurity D (EP)2,5-Bis(2,2,2-trifluoroethoxy)benzo

609-132-92,5-bis(trifluoroethoxy)benzoic acidFlecainide IMpurity DMFCD00221424C11H8F6O4Flecainide acetate impurity DSCHEMBL9782912,5-Bis(2,2,2-trifluoroethoxy)benzoicAcid-d3

데이터베이스 식별자

CAS: 35480-52-5
PubChem CID: 2736078
DTXSID: DTXSID50371111
UNII: ID4JP01L3W
EC Number: 609-132-9
Nikkaji: J3.807.594B

물성

구조 계산 물성

XLogP: 3.5
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 10
회전 가능 결합 수: 5
무거운 원자 수: 21
형식 전하: 0
복잡도: 354

물리화학적 성질

녹는점: 119 · 119-121°C
끓는 점: 320.9 · 320.9±42.0 °C(Predicted)
밀도: 1.474 · 1.474±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
산도 계수 (pKa): 3.06 · 3.06±0.36(Predicted)
물리적 상태: 고체
색상: 회백색
InChI: InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKey: YPGYLCZBZKRYQJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OCC(F)(F)F)=CC=C1OCC(F)(F)F

화학적 성질

White to Off-White Solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (93%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (93%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 21-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8008

Hazard Classes and CategoriesSkin Irrit. 2 (93%)；Eye Irrit. 2 (93%)；STOT SE 3 (90.7%)

규제 정보

Regulatory InformationStatus: Active Update: 21-02-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/8008

안전 데이터

wgk: WGK 3
HS 번호: 2918999090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-36/37/39
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid has been used in a variety of scientific research applications. It has been used as a reagent in the synthesis of organic compounds such as β-trifluoromethylbenzyl alcohols and β-trifluoromethylbenzyl chlorides. It has also been used as a catalyst in the synthesis of organic compounds such as α-trifluoromethylbenzyl alcohols and α-trifluoromethylbenzyl chlorides. Additionally, it has been used as a starting material in the synthesis of trifluoromethylated heterocyclic compounds such as thiazoles, oxazoles, and thiophenes.

용도Flecainide Acetate Impurity D.