2-Fluoro-4-(trifluoromethyl)benzoic acid

HCID 518003

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 115029-24-8
표준 SMILES: O=C(O)c1ccc(C(F)(F)F)cc1F
InChIKey: OCIYTBZXTFPSPI-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474225

이름 및 식별자

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

이름 및 동의어

2-Fluoro-4-(trifluoromethyl)benzoic acid115029-24-8DTXSID10333770RefChem:87067DTXCID20284860627-844-8OCIYTBZXTFPSPI-UHFFFAOYSA-NBenzoic acid, 2-fluoro-4-(trifluoromethyl)-MFCD00010322CK10842-fluoro-4-(trifluoromethyl) benzoic acidEN300-180093

이름 더 보기

RARECHEM AL BO 0632à,à,à,2-tetrafluoro-p-toluic acidα,α,α,2-Tetrafluoro-p-toluic acid2-fluoro-4-(rifluoromethyl)benzoic acid2-Fluoro-4-(trifluoromethyl)benzoicacid98%2-Fluoro-4-(trifluoromethyl)benzoic acid,99%2-Fluoro-4-(trifluoromethyl)benzoic acid 98%ALPHA,ALPHA,ALPHA,2-TETRAFLUORO-P-TOLUIC ACID

2-Fluoro-4-(trifluoromethyl)benzoic acid, 99%2-Fluoro-4-(trifluoromethyl)benzoicacid2-fluoro-4-trifluoromethylbenzoic acidA20050SCHEMBL283914,a,a,2-tetrafluoro-p-toluic acidSBB052827AKOS005258546

데이터베이스 식별자

CAS: 115029-24-8
PubChem CID: 518003
DTXSID: DTXSID10333770
EC Number: 627-844-8
Nikkaji: J524.683K

물성

구조 계산 물성

XLogP: 3.4
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: 168 · 168-170 °C(lit.)
끓는 점: 231.4 · 231.4±40.0 °C(Predicted)
밀도: 1.4412 · 1.4412 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 2.76 · 2.76±0.10(Predicted)
물리적 상태: 크리스탈
색상: 하얀색
BRN: 8409774 · 8409774
InChI: InChI=1S/C8H4F4O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
InChIKey: OCIYTBZXTFPSPI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(C(F)(F)F)C=C1F

화학적 성질

white crystals

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: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-37/39-36/37/39-27
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명The molecular properties (both steric as well as electronic) of 2-fluoro-4-(trifluoromethyl)benzoic acid has been studied using molecular orbital and empirical methods.