4-플루오로-5-(트라이플루오로메틸)벤조산

4-Fluoro-2-(trifluoromethyl)benzoic acid

HCID 688255CAS 141179-72-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(F)cc1C(F)(F)F
InChIKey: JUHPDXOIGLHXTC-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474225

이름 및 식별자

우선 이름: 4-Fluoro-2-(trifluoromethyl)benzoic acid
IUPAC: 4-fluoro-2-(trifluoromethyl)benzoic acid
현지명: 4-플루오로-5-(트라이플루오로메틸)벤조산
영어명: 4-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID
분자식: C8H4F4O2
분자량: 208.11

이름 및 동의어

4-Fluoro-2-(trifluoromethyl)benzoic acid141179-72-8JUHPDXOIGLHXTC-UHFFFAOYSA-DTXSID90350849RefChem:98949DTXCID30301916626-641-1InChI=1/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)JUHPDXOIGLHXTC-UHFFFAOYSA-NBenzoic acid, 4-fluoro-2-(trifluoromethyl)-MFCD000409824-fluoro-2-trifluoromethylbenzoic acid

이름 더 보기

4-플루오로-5-(트라이플루오로메틸)벤조산4-플루오로-2(트라이플루오로메틸)벤조산TIMTEC-BB SBB006651RARECHEM AL BO 0635à,à,à,4-tetrafluoro-o-toluic acidα,α.α,4-Tetrafluoro-o-toluic Acid2-trifluoromethyl-4-fluoro-benzoic acidBenzoicacid, 4-fluoro-2-(trifluoromethyl)-4-Fluoro-2-(trifluoromethyl)benzoicacid98%4-Fluoro-2-(trifluoromethyl)benzoicAcid>4-Fluoro-2-(trifluoromethyl)benzoic acid 98%

alpha,alpha,alpha,4-Tetrafluoro-o-toluic Acid4-fluoro-2(trifluoromethyl)benzoic acid4-fluoro-2-(trifluoromethyl)benzoicacidSCHEMBL334641CK2236SBB0066512-trifluoromethyl-4-fluorobenzoic acidAKOS005255850

데이터베이스 식별자

CAS: 141179-72-8
PubChem CID: 688255
DTXSID: DTXSID90350849
EC Number: 626-641-1
Nikkaji: J524.684I

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: 121 · 121-124 °C (lit.)
끓는 점: 239 · 239.0±40.0 °C(Predicted)
밀도: 1.4412 · 1.4412 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): 3.17 · 3.17±0.36(Predicted)
물리적 상태: 바늘 모양의 결정성 분말
색상: 약간 노란색
InChI: InChI=1S/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)
InChIKey: JUHPDXOIGLHXTC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1C(F)(F)F

화학적 성질

slightly yellow needle-like crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명4-Fluoro-2-(trifluoromethyl)benzoic acid is a substituted benzoic acid derivative. Molecular orbital and empirical methods have been utilized to determine its computed steric and electronic properties.