4-플루오로-3-하이드록시벤조 산

4-Fluoro-3-hydroxybenzoic acid

HCID 593635CAS 51446-31-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(F)c(O)c1
InChIKey: QATKOZUHTGAWMG-UHFFFAOYSA-N
분자식: C7H5FO3
평균 분자량: 156.11 g/mol
단동위원소 질량: 156.02227224

이름 및 식별자

우선 이름: 4-Fluoro-3-hydroxybenzoic acid
IUPAC: 4-fluoro-3-hydroxybenzoic acid
현지명: 4-플루오로-3-하이드록시벤조 산
영어명: 4-Fluoro-3-hydroxybenzoic acid
분자식: C7H5FO3
분자량: 156.11

이름 및 동의어

4-Fluoro-3-hydroxybenzoic acid51446-31-2DTXSID90343978RefChem:523202DTXCID40295054434-190-5625-872-5MFCD00269641Benzoic acid, 4-fluoro-3-hydroxy-4-fluoro-3-hydroxy-benzoic acid3-hydroxy-4-fluorobenzoic acid3-hydroxy-4-fluoro-benzoic acid

이름 더 보기

4-플루오로-3-하이드록시벤조산BUTTPARK 34\01-10TIMTEC-BB SBB0085055-Carboxy-2-fluorophenol4-Fluor-3-hydroxybenzoesure4-Fluoro-3-hydroxybenzoic acid 97%

CL8119AKOS005259065AC-3962DS-1512SY003002Z1203161962AMY14607A7585

데이터베이스 식별자

CAS: 51446-31-2
PubChem CID: 593635
DTXSID: DTXSID90343978
EC Number: 434-190-5、625-872-5

물성

구조 계산 물성

XLogP: 1.6
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: 214 · 214-218 °C (lit.)
끓는 점: 324 · 324.0±27.0 °C(Predicted)
밀도: 1.492 · 1.492±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
산도 계수 (pKa): 4.02 · 4.02±0.10(Predicted)
물리적 상태: 분말 또는 결정성 분말
색상: 흰색에서 옅은 갈색까지
BRN: 2829723 · 2829723
InChI: 1S/C7H5FO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: QATKOZUHTGAWMG-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(F)c(O)c1

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H315 (95.9%): 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.

Not Classified

유해성 정보

Regulatory InformationStatus: Active Update: 28-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29794

Hazard Classes and Categories · 2건

Skin Irrit. 2 (95.9%)

Not Classified

안전 데이터

wgk: 3
HS 번호: 2918290090
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26-36
위험 등급: IRRITANT
위험 참고 사항: Corrosive
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도4-Fluoro-3-hydroxybenzoic acid may serve as a starting material in the synthesis of the following potent inhibitors of β-arylsulfotransferase IV (β-AST-IV):6-(2-(N-4-fluoro-3-hydroxybenzoylamino)ethylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 6-((2-ammonium trifluroacetate)ethylamino)purine6-(12-(N-4-fluoro-3-hydroxybenzoylamino)dodecylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 6-((12-ammonium trifluroacetate)dodecylamino)purine6-(12-(N-4-fluoro-3-hydroxybenzoylamino)dodecylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 6-((12-ammonium trifluroacetate)dodecylamino)purine2-chloro-6-(12-(N-4-fluoro-3-hydroxybenzoylamino)dodecylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 2-chloro-6-((12-ammonium trifluroacetate)dodecylamino)purine12-N-boc-1-N-(4-fluoro-3-hydroxybenzoyl)diaminododecane via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and N-boc-1,12-diaminododecane