3-플루오로-5-(트라이플루오로메틸)벤조산

3-Fluoro-5-(trifluoromethyl)benzoic acid

HCID 519222

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 161622-05-5
표준 SMILES: O=C(O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: NSGKIIGVPBTOBF-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474201

이름 및 식별자

우선 이름: 3-Fluoro-5-(trifluoromethyl)benzoic acid
IUPAC: 3-fluoro-5-(trifluoromethyl)benzoic acid
현지명: 3-플루오로-5-(트라이플루오로메틸)벤조산
영어명: 3-Fluoro-5-(trifluoromethyl)benzoic acid
분자식: C8H4F4O2
분자량: 208.11

이름 및 동의어

3-Fluoro-5-(trifluoromethyl)benzoic acid161622-05-5DTXSID20333928RefChem:93924DTXCID60285018627-261-9NSGKIIGVPBTOBF-UHFFFAOYSA-N3-fluoro-5-trifluoromethylbenzoic acidBenzoic acid, 3-fluoro-5-(trifluoromethyl)-MFCD00061293Maybridge4_001933SCHEMBL586089

이름 더 보기

3-플루오로-5-(트라이플루오로메틸)벤조산3-플루오로-5-(트리플루오로메틸)벤조산BUTTPARK 32\01-71RARECHEM AL BO 06343-Fluoro-5-(trifluor5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoroMethyl...à,à,à,5-tetrafluoro-m-toluic acid3-Fluoro-5-(trifluoromethyl)benzoicacid98%3-Fluoro-5-(trifluoromethyl)benzoicAcid>

PS-8046NCGC00177103-01AC-28674BRD-K07182619-001-01-55-fluoro-3-(trifluoromethyl)benzoic acid3-Fluoro-5-(trifluoromethyl)benzoicAcidalpha,alpha,alpha,5-Tetrafluoro-m-toluic AcidAM61334

데이터베이스 식별자

CAS: 161622-05-5
PubChem CID: 519222
DTXSID: DTXSID20333928
EC Number: 627-261-9

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: 104 °C · 104 °C
끓는 점: 239.6 · 239.6±40.0 °C(Predicted)
밀도: 1.489 · 1.489±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.43 · 3.43±0.10(Predicted)
색상: White to Light yellow to Light orange
InChI: InChI=1S/C8H4F4O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: NSGKIIGVPBTOBF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(F)=C1

화학적 성질

White 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 48 reports by companies from 8 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.