3-플루오로-4-(트라이플루오로메틸)벤조산

3-Fluoro-4-(trifluoromethyl)benzoic acid

HCID 688293

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 115754-21-7
표준 SMILES: O=C(O)c1ccc(C(F)(F)F)c(F)c1
InChIKey: HRIHSNPFVGMAKX-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474225

이름 및 식별자

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

이름 및 동의어

3-Fluoro-4-(trifluoromethyl)benzoic acid115754-21-7DTXSID30350863RefChem:279406DTXCID70301930624-783-9Benzoic acid, 3-fluoro-4-(trifluoromethyl)-MFCD002362793-fluoro-4-trifluoromethylbenzoic acidSCHEMBL850429AKOS005063815AC-3991

이름 더 보기

3-플루오로-4-(트라이플루오로메틸)벤조산RARECHEM AL BO 0852à,à,à,3-tetrafluoro-p-toluic acid3-Fluoro-4-(trifluoromethyl)benzoic3-Fuoro-4-trifluoromethylbenzoic acid3-Fluoro-4-(trifluoromethyl)benzoicAcid>3-Fluoro-4-(trifluoromethyl)benzoicacid98%3-Fluoro-4-(trifluoromethyl)benzoic acid 98%

3-Fluoro-4(trifluoromethyl)benzoic acidSY018909EN300-109451Z12691759523-Fluoro-4-(trifluoromethyl)benzoic aicdAM612653-Fluoro-4-(trifluoromethyl)benzoicAcid3-Fluoro-4-(trifluor

데이터베이스 식별자

CAS: 115754-21-7
PubChem CID: 688293
DTXSID: DTXSID30350863
EC Number: 624-783-9

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: 174 · 174-179 °C (lit.)
끓는 점: 251 ℃ · 251℃
밀도: 1.489 · 1.489
인화점: 106 ℃ · 106℃
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 3.35 · 3.35±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
InChI: InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: HRIHSNPFVGMAKX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1

화학적 성질

White to off-white 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 48 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 · 1건

용도3-Fluoro-4-(trifluoromethyl)benzoic acid serves as a crucial building block in the synthesis of potassium channel openers used for the treatment of epilepsy. The potassium channel openers are synthesised by condensation reactions involving 3-fluoro-4-(trifluoromethyl)benzoic acid and aminopyridine.