CAS 885588-12-5 2-Bromo-5-fluoroisonicotinic acid (HCID 46739277)

基本情報

CAS: 885588-12-5
標準SMILES: O=C(O)c1cc(Br)ncc1F
InChIKey: VRHKBNFQGHNLIJ-UHFFFAOYSA-N
分子式: C6H3BrFNO2
平均分子量: 220 g/mol
単同位体質量: 218.93311866

名称と識別子

優先名称: 2-Bromo-5-fluoroisonicotinic acid
IUPAC: 2-bromo-5-fluoropyridine-4-carboxylic acid
英語名: 2-Bromo-5-fluoroisonicotinic acid
分子式: C6H3BrFNO2
分子量: 220

名称と別名

2-BROMO-5-FLUOROISONICOTINIC ACIDRefChem:466840687-906-5885588-12-52-Bromo-5-fluoropyridine-4-carboxylic acid2-BROMO-5-FLUORO-4-PYRIDINECARBOXYLIC ACIDMFCD09261246SCHEMBL15339152-Bromo-5-fluoro-pyridine-4-carboxylic acidAKOS015834253Z12691959274-Pyridinecarboxylic acid, 2-bromo-5-fluoro-

名称をさらに表示

4-Pyridinecarboxylicacid, 2-broMo-5-fluoro-2-Bromo-5-fluoroisonicotinic acid ISO 9001：2015 REACH2-Bromo-5-fluoropyridine-4-carboxylic acid, 2-Bromo-4-carboxy-5-fluoropyridine

2-BROMO-5-FLUORO-ISONICOTINIC ACID2-Bromo-5-Fluoro Isonicotinic Acid2-BROMO-5-FLUORO-4-CARBOXYPYRIDINE2-Bromo-5-fluoropyridin-4-SCHEMBL29670360DTXSID10674897VRHKBNFQGHNLIJ-UHFFFAOYSA-NBBL102308

データベース識別子

CAS: 885588-12-5
PubChem CID: 46739277
DTXSID: DTXSID10674897
EC Number: 687-906-5

物性

構造計算による物性

XLogP: 1.5
極性表面積: 50.2 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 167

物理化学的性質

融点: 207 · 207-209°
沸点: 406.7 · 406.7±45.0 °C(Predicted)
比重(密度): 1.903 · 1.903±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder
酸解離定数(Pka): 2.05 · 2.05±0.10(Predicted)
色: faint beige to faint brown
CAS データベース: 885588 · 885588-12-5

化学的性質

化学的特性Yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.