2-플루오로-3-(트라이플루오로메틸)벤조산

2-Fluoro-3-(trifluoromethyl)benzoic acid

HCID 518002

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 115029-22-6
표준 SMILES: O=C(O)c1cccc(C(F)(F)F)c1F
InChIKey: XVEAMDNSCPPPCP-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474201

이름 및 식별자

우선 이름: 2-Fluoro-3-(trifluoromethyl)benzoic acid
IUPAC: 2-fluoro-3-(trifluoromethyl)benzoic acid
현지명: 2-플루오로-3-(트라이플루오로메틸)벤조산
영어명: 2-FLUORO-3-(TRIFLUOROMETHYL)BENZOIC ACID
분자식: C8H4F4O2
분자량: 208.11

이름 및 동의어

2-Fluoro-3-(trifluoromethyl)benzoic acid115029-22-6DTXSID00333769RefChem:87050DTXCID10284859627-156-8XVEAMDNSCPPPCP-UHFFFAOYSA-N2-fluoro-3-trifluoromethylbenzoic acidBenzoic acid, 2-fluoro-3-(trifluoromethyl)-MFCD00040980CL80453-trifluoromethyl-2-fluorobenzoic acid

이름 더 보기

2-플루오로-3-(트라이플루오로메틸)벤조산알파,알파,알파-2-테트라플루오로-m-톨루엔산BUTTPARK 29\06-65RARECHEM AL BO 0625à,à,à,2-tetrafluoro-m-toluic acidα,α,α,2-Tetrafluoro-m-toluic Acid3-Carboxy-2-fluorobenzotrifluoride4-Fluoro-3-trifluoromethylbenzenethiol2-FLUORO-3-TRIFLUOROMETHYLBENZIOC ACID2-Fluoro-3-(trifluoromethyl)benzoicacid98%Benzoic acid,2-fluoro-3-(trifluoroMethyl)-

AKOS0051462802-Fluoro-3-(trifluoromethyl)benzoicacidalpha,alpha,alpha,2-Tetrafluoro-m-toluic Acid2-fluoro-3-trifluoromethyl-benzoic acid1-Cyclohexene-1-carboxaldehyde, 2-chloro-FT-0612309SCHEMBL398909orb3030941

데이터베이스 식별자

CAS: 115029-22-6
PubChem CID: 518002
DTXSID: DTXSID00333769
EC Number: 627-156-8
Nikkaji: J1.542.493A

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 226

물리화학적 성질

녹는점: 126 · 126-128 °C (lit.)
끓는 점: 249.6 · 249.6±40.0 °C(Predicted)
밀도: 1.489 · 1.489±0.06 g/cm3(Predicted)
저장 조건: Store at room temperature
산도 계수 (pKa): 2.84 · 2.84±0.10(Predicted)
물리적 상태: 결정성 분말
색상: 흰색에서 베이지색
InChI: InChI=1S/C8H4F4O2/c9-6-4(7(13)14)2-1-3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: XVEAMDNSCPPPCP-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(F)(F)F)=C1F

화학적 성질

White to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): 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 47 reports by companies from 7 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.