3-플루오로-4-메톡시벤조 산

3-Fluoro-4-methoxybenzoic acid

HCID 2733401CAS 403-20-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1ccc(C(=O)O)cc1F
InChIKey: HYNNNQDQEORWEU-UHFFFAOYSA-N
분자식: C8H7FO3
평균 분자량: 170.14 g/mol
단동위원소 질량: 170.0379223

이름 및 식별자

우선 이름: 3-Fluoro-4-methoxybenzoic acid
IUPAC: 3-fluoro-4-methoxybenzoic acid
현지명: 3-플루오로-4-메톡시벤조 산
영어명: 3-Fluoro-4-methoxybenzoic acid
분자식: C8H7FO3
분자량: 170.14

이름 및 동의어

3-fluoro-4-methoxybenzoic acid403-20-3DTXSID90369895RefChem:501777DTXCID40320931609-820-93-Fluoro-p-anisic Acid3-fluoro-4-methoxy-benzoic acid3-fluoro-4-methoxy benzoic acidMFCD00060675MLS000084642Opera_ID_903

이름 더 보기

3-플루오로-4-메톡시벤조산BUTTPARK 45\01-63TIMTEC-BB SBB006649RARECHEM AL BO 08703-Fluoro-4-methoxybenzene3-Fluoro-4-methoxybenzoicAcid>Benzoic acid,3-fluoro-4-methoxy-3-Fluoro-4-methoxybenzoicacid98%3-Fluoro-4-methoxybenzoic acid 98%

SMR000018990CS-W0177063-Fluoro-4-methoxybenzoic acid, 98%AC-3972SY016870EN300-12935Z571695363-Fluoro-4-methoxybenzoicacid

데이터베이스 식별자

CAS: 403-20-3
PubChem CID: 2733401
DTXSID: DTXSID90369895
ChEMBL: CHEMBL1578516
EC Number: 609-820-9
Nikkaji: J773.049G

물성

구조 계산 물성

XLogP: 1.7
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: 211 · 211-213 °C (lit.)
끓는 점: 286.4 · 286.4±20.0 °C(Predicted)
밀도: 1.2708 · 1.2708 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 4.13 · 4.13±0.10(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2087583 · 2087583
InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey: HYNNNQDQEORWEU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC)C(F)=C1

화학적 성질

white to off-white crystalline 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 9 reports by companies from 5 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: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도3-Fluoro-4-methoxybenzoic acid is a fluorinated para-anisic acid derivative. The fluoride substituent enables nucleophilic aromatic substitution, while most of the reactivity centered on the carboxylic group. 3-Fluoro-4-methoxybenzoic acid can undergo various reactions, including Fischer esterification affording esters with ligustrazine moiety for the treatment of Alzheimer's disease.