2,3,5,6-테트라플루오로-4-메틸벤조산

p-Toluic acid, 2,3,5,6-tetrafluoro-

HCID 69548CAS 652-32-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N
분자식: C8H4F4O2
평균 분자량: 208.11 g/mol
단동위원소 질량: 208.01474225

이름 및 식별자

우선 이름: p-Toluic acid, 2,3,5,6-tetrafluoro-
IUPAC: 2,3,5,6-tetrafluoro-4-methylbenzoic acid
현지명: 2,3,5,6-테트라플루오로-4-메틸벤조산
영어명: 2,3,5,6-Tetrafluoro-4-methylbenzoic acid
분자식: C8H4F4O2
분자량: 208.11

이름 및 동의어

652-32-4p-Toluic acid, 2,3,5,6-tetrafluoro-DTXSID70215508RefChem:1094235DTXCID301379992,3,5,6-Tetrafluoro-4-methylbenzoic acid2,3,5,6-Tetrafluoro-p-toluic acid4-methyl-2,3,5,6-tetrafluorobenzoic acidMFCD000123024-Methyltetrafluorobenzoic acid2,3,5,6-TETRAFLUORO-4-METHYLBENZOICACIDNSC168718

이름 더 보기

2,3,5,6-테트라플루오로-4-메틸벤조산2,3,5,6-Tetrafluoro-p-toluic acid 98%2,3,5,6-Tetrafluoro-p-toluic acid,98%sodium 4-(1-ethoxy-3-phenoxypropan-2-yl)oxy-4-oxobutanoate4-Carboxy-2,3,5,6-tetrafluorotoluene, 2,3,5,6-Tetrafluoro-p-toluic acid

Benzoic acid, 2,3,5,6-tetrafluoro-4-methyl-CBDivE_016311SCHEMBL503607Tefluthrin metabolite III (acid)SBB0510822,3,5,6-tetrafluoro-4-toluic acidAKOS005173390NSC 168718

데이터베이스 식별자

CAS: 652-32-4
PubChem CID: 69548
DTXSID: DTXSID70215508
EC Number: 623-470-4
Nikkaji: J265.915H

물성

구조 계산 물성

XLogP: 2.2
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: 219

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP3.15

물리화학적 성질

녹는점: 173 · 173-175 °C(lit.)
끓는 점: 255.8 · 255.8±35.0 °C(Predicted)
밀도: 1.4412 · 1.4412 (estimate)
저장 조건: Store at room temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 1.83 · 1.83±0.10(Predicted)
색상: 흰색에서 회색, 갈색까지
InChI: 1S/C8H4F4O2/c1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1H3,(H,13,14)
InChIKey: COOULIOYEXBFDT-UHFFFAOYSA-N
SMILES: Cc1c(F)c(F)c(C(O)=O)c(F)c1F

화학적 성질

white to almost white crystals or

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (98.6%): 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 70 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.