2-Fluoro-3-methoxybenzoic acid

HCID 3390679CAS 137654-20-7

기본 정보

표준 SMILES: COc1cccc(C(=O)O)c1F
InChIKey: AVGWCJLTQZQLCN-UHFFFAOYSA-N
분자식: C8H7FO3
평균 분자량: 170.14 g/mol
단동위원소 질량: 170.0379223

이름 및 식별자

우선 이름: 2-Fluoro-3-methoxybenzoic acid
IUPAC: 2-fluoro-3-methoxybenzoic acid
영어명: 2-Fluoro-3-methoxybenzoic acid
분자식: C8H7FO3
분자량: 170.14

이름 및 동의어

2-Fluoro-3-methoxybenzoic acid137654-20-7DTXSID00392058RefChem:260871DTXCID20342919630-179-6Benzoic acid, 2-fluoro-3-methoxy-2-fluoro-3-methoxy benzoic acidMFCD021796212-fluoro-3-(methyloxy)benzoic acidSCHEMBL352148AKOS005257324

이름 더 보기

3-Carboxy-2-fluoroanisole2-Fluoro-3-Methoxybenzoic acd2-Fluoro-3-methoxybenzoicacid98%2-Fluoro-3-methoxybenzoic acid 98%2-Fluoro-3-Methoxybenzoic Acid(WX612106)

CS-W005198FS-2142BP-12684SY034462F1218EN300-976812-fluoro-3-methoxy-benzoic Acid2-FLUORO-3-METHOXYBENZOICACID

데이터베이스 식별자

CAS: 137654-20-7
PubChem CID: 3390679
DTXSID: DTXSID00392058
UNII: X7H3GG4Q7L
EC Number: 630-179-6

물성

구조 계산 물성

XLogP: 1.8
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: 157 · 157-160°C
끓는 점: 296.6 · 296.6±20.0 °C(Predicted)
밀도: 1.307 · 1.307±0.06 g/cm3(Predicted)
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.15 · 3.15±0.10(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C8H7FO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: AVGWCJLTQZQLCN-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(OC)=C1F

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.