2,4,5-트리플루오로벤조산

2,4,5-Trifluorobenzoic acid

HCID 521170

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 446-17-3
표준 SMILES: O=C(O)c1cc(F)c(F)cc1F
InChIKey: AKAMNXFLKYKFOJ-UHFFFAOYSA-N
분자식: C7H3F3O2
평균 분자량: 176.09 g/mol
단동위원소 질량: 176.008514

이름 및 식별자

우선 이름: 2,4,5-Trifluorobenzoic acid
IUPAC: 2,4,5-trifluorobenzoic acid
현지명: 2,4,5-트리플루오로벤조산
영어명: 2,4,5-Trifluorobenzoic acid
분자식: C7H3F3O2
분자량: 176.09

이름 및 동의어

2,4,5-Trifluorobenzoic acid446-17-3Benzoic acid, 2,4,5-trifluoro-DTXSID20334571AKAMNXFLKYKFOJ-UHFFFAOYSA-RefChem:82026DTXCID30285661610-198-6AKAMNXFLKYKFOJ-UHFFFAOYSA-NInChI=1/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)MFCD000133062,4,5-trifluoro-benzoic acid

이름 더 보기

2,4,5-트리플루오로벤조산2,4,5-트라이플루오로벤조산2,4,5-Trilfuorobenzoic acid2,4,5-TrifLRARECHEM AL BO 02582,4,5-Trifluorobenzo5-Trifluorobenzoic acid2,4,5-tifluorobenzoicacid2,4,5-Trifluorbenzoic Acid2,4,5-Trifluorobenzoic acid 99%

2,4,5-TrifluorobenzoicacidAC-4008AS-9410AC-184212,4,5-trifluoro benzoic acid2,4,5-trifluoro beA7082SCHEMBL363928

데이터베이스 식별자

CAS: 446-17-3
PubChem CID: 521170
DTXSID: DTXSID20334571
EC Number: 610-198-6
Nikkaji: J921.391K

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: 94 · 94-96 °C (lit.)
끓는 점: 241.9 · 241.9±35.0 °C(Predicted)
밀도: 1.4362 · 1.4362 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 2.87 · 2.87±0.10(Predicted)
색상: 회백색
BRN: 3257609 · 3257609
InChI: InChI=1S/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKey: AKAMNXFLKYKFOJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=C(F)C=C1F
EPA: 2 · Benzoic acid, 2,4,5-trifluoro- (446-17-3)

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 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

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

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: 26-36-24/25
위험 등급: IRRITANT
기존화학 물질: KE-34238
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 2,4,5-trifluoro-: ACTIVE

응용 분야

용도2,4,5-Trifluorobenzoic Acid is a useful synthetic intermediate. It can be used to synthesize quinolone antibacterial agnts.

일반 설명2,4,5-Trifluorobenzoic acid is an important quinolone antibacterial intermediate. It is used in the synthesis of Temafloxacin and liquid crystals, among others.

제조 방법 · 1건

Synthesis of 2,4,5-trifluorobenzoic acid: Tetrachloroisophthalonitrile was used as the starting material, which was fluoridated, selectively reduced, and partially defluoridated to obtain 2,4,5-trifluoroisophthalonitrile. This compound was hydrolyzed to form 2,4,5-trifluoroisophthalic acid. Then, selective decarboxylation of 2,4,5-trifluorobenzoic acid was carried out to prepare 2,4,5-trifluorobenzoic acid.