5-플루오로-2-메톡시벤조 산

5-Fluoro-2-methoxybenzoic acid

HCID 2737364

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 394-04-7
표준 SMILES: COc1ccc(F)cc1C(=O)O
InChIKey: WPXFJBPJUGMYOD-UHFFFAOYSA-N
분자식: C8H7FO3
평균 분자량: 170.14 g/mol
단동위원소 질량: 170.0379223

이름 및 식별자

우선 이름: 5-Fluoro-2-methoxybenzoic acid
IUPAC: 5-fluoro-2-methoxybenzoic acid
현지명: 5-플루오로-2-메톡시벤조 산
영어명: 5-FLUORO-2-METHOXYBENZOIC ACID
분자식: C8H7FO3
분자량: 170.14

이름 및 동의어

5-Fluoro-2-methoxybenzoic acid394-04-7DTXSID40372016RefChem:303152DTXCID00323049627-722-4MFCD006717655-fluoro-2-methoxy-benzoic AcidBenzoic acid, 5-fluoro-2-methoxy-2-methoxy-5-fluorobenzoic acid5-Fluoro-2-Methoxylbenzoic acid5-Fluoro-2-methoxybenzoic acid, 97%

이름 더 보기

5-플루오로-2-메톡시벤조산5-FLUORO-2-METHOXYBENZOIC산5-FLUORO-2-METHOXYBENZOICBUTTPARK 32\01-79RARECHEM AL BO 14685-fluoro-2-methxybenzoic acidBenzoic acid,5-fluoro-2-Methoxy-5-Fluoro-2-methoxybenzoic acid 97%5-Fluoro-2-methoxybenzoic acid, ≥97.0%5-Fluoro-2-Methoxybenzoic acid, JRD, 97%

EN300-26833Z2348940745-FLUORO-2-METHOXYBENZOICACIDAM20040359Benzoic acid, 5-fluoro-XH23MET8QAA20342SCHEMBL113562

데이터베이스 식별자

CAS: 394-04-7
PubChem CID: 2737364
DTXSID: DTXSID40372016
UNII: XH23MET8QA
EC Number: 627-722-4

물성

구조 계산 물성

XLogP: 2.1
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 87 · 87-91 °C (lit.)
끓는 점: 294 · 294.0±20.0 °C(Predicted)
밀도: 1.307 · 1.307±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.75 · 3.75±0.10(Predicted)
물리적 상태: 푹신한 가루
색상: 하얀색
수용성: 물에 불용성.
주요 응용: 펩타이드 합성
InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: WPXFJBPJUGMYOD-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1OC

화학적 성질

off-white 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 47 reports by companies from 7 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: 2918999090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도5-Fluoro-3-hydroxy-2-methylbenzoic acid 1 was synthesized from 5-fluoro-2-methylbenzoic acid by nitration, reduction, diazotization and hydrolysis. Another methylcarbamoyl-substituted benzylamine 12 was synthesized from 5-fluoro-2-methylbenzoic acid via the sequential bromination,azido replacement and the reduction.