5-Bromo-6-chloropyridine-3-carboxylic acid

HCID 285433CAS 29241-62-1

기본 정보

표준 SMILES: O=C(O)c1cnc(Cl)c(Br)c1
InChIKey: DXEUARPQHJXMII-UHFFFAOYSA-N
분자식: C6H3BrClNO2
평균 분자량: 236.45 g/mol
단동위원소 질량: 234.90356812

이름 및 식별자

우선 이름: 5-Bromo-6-chloropyridine-3-carboxylic acid
IUPAC: 5-bromo-6-chloropyridine-3-carboxylic acid
영어명: 5-Bromo-6-chloronicotinic acid
분자식: C6H3BrClNO2
분자량: 236.45

이름 및 동의어

5-bromo-6-chloropyridine-3-carboxylic acidRefChem:533812681-683-85-bromo-6-chloronicotinic acid29241-62-13-Pyridinecarboxylic acid, 5-bromo-6-chloro-5-bromo-6-chloro-nicotinic acidMFCD019270985-bromo-6-chloro-3-pyridinecarboxylic acidSCHEMBL439096AKOS005071440CS-W002863

이름 더 보기

5-Bromo-6-Chloro Niacin5-Bromo-6-chloronicotinicAcid>5-Bromo-6-chloronicotinic acid 97%5-Bromo-6-chloronicotinic acid ,97%5-Bromo-6-chloronicotinic acidCHLORIDE5-bromo-6-chloropyridine-3-carboxylate5-Bromo-6-chloronicotinic ac+D33:D37id5-bromo-6-chloropyridine-3-carboxylicaci5-Bromo-6-chloro-3-pyridinecarboxylicacid

NSC-142311B4355EN300-1987938W-0257Z12691564355-bromo-6-chloronicotinicacidNSC142311W97MD8T7UD

데이터베이스 식별자

CAS: 29241-62-1
PubChem CID: 285433
DTXSID: DTXSID90301311
UNII: W97MD8T7UD
EC Number: 681-683-8

물성

구조 계산 물성

XLogP: 2
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 167

물리화학적 성질

녹는점: 166 · 166-168°C
끓는 점: 370 · 370.0±42.0 °C(Predicted)
밀도: 1.917 · 1.917±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 2.85 · 2.85±0.10(Predicted)
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C6H3BrClNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
InChIKey: DXEUARPQHJXMII-UHFFFAOYSA-N
SMILES: C1=NC(Cl)=C(Br)C=C1C(O)=O

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.