2-Bromo-5-methoxybenzoic acid

HCID 89906CAS 22921-68-2

기본 정보

표준 SMILES: COc1ccc(Br)c(C(=O)O)c1
InChIKey: ODHJOROUCITYNF-UHFFFAOYSA-N
분자식: C8H7BrO3
평균 분자량: 231.04 g/mol
단동위원소 질량: 229.95785618

이름 및 식별자

우선 이름: 2-Bromo-5-methoxybenzoic acid
IUPAC: 2-bromo-5-methoxybenzoic acid
영어명: 2-BROMO-5-METHOXYBENZOIC ACID
분자식: C8H7BrO3
분자량: 231.04

이름 및 동의어

2-Bromo-5-methoxybenzoic acid22921-68-2EINECS 245-329-2DTXSID80177466RefChem:466881DTXCID9099957245-329-2Benzoic acid, 2-bromo-5-methoxy-MFCD000202142-Bromo-5-methoxybenzoicacid5-Methoxy-2-bromobenzoic acid2-bromo-5-methoxy-benzoic acid

이름 더 보기

RARECHEM AL BE 11112-Bromo-5-methoxybenzoic Acid >2-Bromo-5-methoxybenzoic acid,97%2-BROMO-5-METHOXYBENZOIC ACID 98%2-Bromo-5-methoxybenzoic acid, 98+%2-Bromo-5-methoxybenzoic acid (ACI)4-Bromo-3-carboxyanisole, 6-Bromo-m-anisic acid

SCHEMBL2272382-bromo-5-methoxy benzoic acidSTR034866-Bromo-m-anisic acid2-Bromo-5-methoxybenzoic acid, 98%AKOS000120615EN300-210646-Bromo-m-anisic Acid; 2-Bromo-5-(methyloxy)benzoic acid; 2-Bromo-5-methoxybenzoic acid;

데이터베이스 식별자

CAS: 22921-68-2
PubChem CID: 89906
DTXSID: DTXSID80177466
EC Number: 245-329-2
Nikkaji: J267.213H

물성

구조 계산 물성

XLogP: 3
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 172

물리화학적 성질

녹는점: 157 · 157-159 °C (lit.)
끓는 점: 337.8 · 337.8±27.0 °C(Predicted)
밀도: 1.625 · 1.625±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, DMSO, 메탄올 에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 2.73 · 2.73±0.10(Predicted)
색상: 흰색에서 황백색까지
BRN: 639763 · 639763
InChI: InChI=1S/C8H7BrO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: ODHJOROUCITYNF-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(OC)=CC=C1Br

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (55.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 18 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 11-06-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22617

Hazard Classes and CategoriesAcute Tox. 4 (55.6%)

안전 데이터

wgk: 3
HS 번호: 29189900
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Bromo-5-methoxybenzoic acid is suitable for use in the syntheses of urolithin derivatives. It may be used in the synthesis of the following:substituted aminobenzacridines8-chloro-2-methoxydibenzo[b,f]thiepin-10(11H)-one and its 3-methoxy derivativeisoindolinone derivatives

일반 설명2-Bromo-5-methoxybenzoic acid is a benzoic acid derivative. Synthesis of 2-bromo-5-methoxybenzoic acid and its characterization by HNMR has been reported.