4-플루오로-3-(트라이플루오로메틸)벤조산

4-Fluoro-3-(trifluoromethyl)benzoic acid

HCID 522268

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 67515-55-3
표준 SMILES: O=C(O)c1ccc(F)c(C(F)(F)F)c1
InChIKey: WZBPZYCJUADXRS-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474201

이름 및 식별자

우선 이름: 4-Fluoro-3-(trifluoromethyl)benzoic acid
IUPAC: 4-fluoro-3-(trifluoromethyl)benzoic acid
현지명: 4-플루오로-3-(트라이플루오로메틸)벤조산
영어명: 4-Fluoro-3-(trifluoromethyl)benzoic acid
분자식: C8H4F4O2
분자량: 208.11

이름 및 동의어

4-Fluoro-3-(trifluoromethyl)benzoic acid67515-55-3DTXSID50334903RefChem:292811DTXCID60285992626-515-64-Fluoro-3-trifluoromethylbenzoic acidMFCD000612944-Fluoro-3-(trifluomethyl)benzoic acid4-fluoro-3-trifluoromethyl benzoic acidalpha,alpha,alpha,4-Tetrafluoro-m-toluic AcidBenzoic acid, 4-fluoro-3-(trifluoromethyl)-

이름 더 보기

4-플루오로-3-(트라이플루오로메틸)벤조산uoro-3-(trifLBUTTPARK 29\01-67RARECHEM AL BO 06364-tetrafluoro-m-toluic acid4-Fluoro-3-trifluoromethylbenzà,à,à,4-tetrafluoro-m-toluic acid5-Carboxy-2-fluorobenzotrifluoride4-fluoro-3-trifuoromethylbenzoic acid2-Thrifluoromethyl-4-fluoro-benzoic acid

SCHEMBL78878CS-WAA0327SCHEMBL31438988SBB064474AKOS003381885AC-3993PS-80454-fluoro-3-trifluoromethyl-benzoic acid

데이터베이스 식별자

CAS: 67515-55-3
PubChem CID: 522268
DTXSID: DTXSID50334903
EC Number: 626-515-6
Nikkaji: J524.685G

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: 114 · 114-116 °C (lit.)
끓는 점: 256.9 · 256.9±40.0 °C(Predicted)
밀도: 1.489 · 1.489±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.71 · 3.71±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 1968716 · 1968716
InChI: InChI=1S/C8H4F4O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: WZBPZYCJUADXRS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(C(F)(F)F)=C1
NIST: 4 · 4-Fluoro-3-(trifluomethyl)benzoic acid(67515-55-3)

화학적 성질

White powder

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도In the field of chemical synthesis, 4-fluoro-3-(trifluoromethyl)benzoic acid is often used as a synthetic intermediate for the preparation of organometallic complexes and active pharmaceutical ingredients (APIs).