5-플루오로살리실산

5-Fluorosalicylic acid

HCID 67658

기본 정보

CAS: 345-16-4
표준 SMILES: O=C(O)c1cc(F)ccc1O
InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N
분자식: C7H5FO3
평균 분자량: 156.11 g/mol
단동위원소 질량: 156.02227224

개요

structure given in first source; product from action of alkaline phosphatase on 5-fluorosalicyl phosphate; forms highly fluorescent terbium ternary complex

이름 및 식별자

우선 이름: 5-Fluorosalicylic acid
IUPAC: 5-fluoro-2-hydroxybenzoic acid
현지명: 5-플루오로살리실산
영어명: 5-Fluorosalicylic acid
분자식: C7H5FO3
분자량: 156.11

이름 및 동의어

5-Fluorosalicylic acid345-16-42-Hydroxy-5-fluorobenzoic acidGDQ70COQ4KNSC-46619DTXSID00188054RefChem:1026665-FSADTXCID30110545206-455-35-Fluoro-2-hydroxybenzoic acidBenzoic acid, 5-fluoro-2-hydroxy-

이름 더 보기

5-플루오로살리실산BUTTPARK 34\01-095-FluorosalicylicRARECHEM AL BE 08565-FluoroSallicylicAcid5-FluorosalicylicAcid>2-carboxy-4-fluorophenol5-fluoro-2-hydroxybenzoic5-Fluorosalicylicacid,98+%

MFCD000024565-fluoro-2-hydroxy-benzoic acidEINECS 206-455-3SCHEMBL130520CHEMBL229239BDBM50219484CK2251NSC 46619

데이터베이스 식별자

CAS: 345-16-4
PubChem CID: 67658
DTXSID: DTXSID00188054
ChEMBL: CHEMBL229239
UNII: GDQ70COQ4K
EC Number: 206-455-3
Nikkaji: J31K

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 177 · 177-179 °C (lit.)
끓는 점: 307.4 · 307.4±27.0 °C(Predicted)
밀도: 1.329 · 1.3290 (estimate)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 2.68 · 2.68±0.10(Predicted)
색상: 연한 갈색
수용성: 물에 약간 용해됩니다.
BRN: 2209120 · 2209120
InChI: InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11)
InChIKey: JWPRICQKUNODPZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1O
NIST: 5 · Benzoic acid, 5-fluoro-2-hydroxy-(345-16-4)

화학적 성질

light yellow 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 8 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: 29182900
risk_code: 36/37/38-37/38-36
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요5-Fluorosalicylic acid (FSA) is prepared by reacting p-fluorophenol with carbon dioxide under heated and pressurised conditions in the presence of an alkaline catalyst. It is an excellent chelating agent which forms highly fluorescent ternary complexes with terbium ions (Tb³⁺), and is utilised in immunological assays. FSA also serves as a building block for active pharmaceutical ingredients (APIs), such as fluorinated deferoxamine used in the treatment of chronic iron overload.

용도5-Fluorosalicylic acid was used as internal standard in the quantification of salicylic acid.