2,3,4-트리플루오로벤조산

2,3,4-Trifluorobenzoic acid

HCID 302932CAS 61079-72-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(F)c(F)c1F
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
분자식: C7H3F3O2
평균 분자량: 176.09 g/mol
단동위원소 질량: 176.008514

개요

structure in first source

이름 및 식별자

우선 이름: 2,3,4-Trifluorobenzoic acid
IUPAC: 2,3,4-trifluorobenzoic acid
현지명: 2,3,4-트리플루오로벤조산
영어명: 2,3,4-Trifluorobenzoic acid
분자식: C7H3F3O2
분자량: 176.09

이름 및 동의어

2,3,4-Trifluorobenzoic acid61079-72-9Benzoic acid, 2,3,4-trifluoro-DTXSID70307311RefChem:813132,3,4-tri-fluoro-benzoic acidDTXCID50258438612-077-32,3,4-TrifluorobenzoicacidMFCD00061232SCHEMBL2417972,3,4-Trifluorobenzoic acid, 98%

이름 더 보기

2,3,4-트리플루오로벤조산BUTTPARK 30\01-45RARECHEM AL BO 0257TIMTEC-BB SBB0065572 and 4 - three acid2,3,4-Trifluorobenzo2,3,4-Trifluorobenzoic4-Trifluorobenzoic acid2,3,4-3-Fluorobenzoic acid2,3,4-Trifluorobenzoicacid98%

STK802569AKOS005063936NSC 190684AS-11581CS-0017141T1867EN300-98853F0001-1603

데이터베이스 식별자

CAS: 61079-72-9
PubChem CID: 302932
DTXSID: DTXSID70307311
UNII: PS3U2Y9SS7
EC Number: 612-077-3
Nikkaji: J921.393G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 140 · 140-142 °C (lit.)
끓는 점: 245.3 · 245.3±35.0 °C(Predicted)
밀도: 1 · 1,404g/cm
굴절률: 1 · 1,482
저장 조건: 2 · 2-8°C
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 2.87 · 2.87±0.10(Predicted)
색상: 하얀색
BRN: 7476020 · 7476020
InChI: InChI=1S/C7H3F3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
InChIKey: WEPXLRANFJEOFZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C(F)=C1F
NIST: 2 · 2,3,4-Trifluorobenzoic acid(61079-72-9)
EPA: 2 · Benzoic acid, 2,3,4-trifluoro- (61079-72-9)

화학적 성질

white to light yellow crystal 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 52 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Cease Manufacture Update: 02-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29591

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

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

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2,3,4-trifluoro-: ACTIVE

응용 분야

용도2,3,4-Trifluorobenzoic Acid is used in the preparation of benzamide derivatives with potential anti-cancer properties. It is also used in the preparation of polyfluoroaryl oxazoline compounds.

일반 설명Raman and FTIR spectra for 2,3,4-tri-fluoro-benzoic acid has been studied.