CAS 944582-95-0 6-Fluoro-4-methylpyridine-3-carboxylic acid (HCID 46739274)

基本情報

CAS: 944582-95-0
標準SMILES: Cc1cc(F)ncc1C(=O)O
InChIKey: KFWMUBBPUAWTPO-UHFFFAOYSA-N
分子式: C7H6FNO2
平均分子量: 155.13 g/mol
単同位体質量: 155.03825665

名称と識別子

優先名称: 6-Fluoro-4-methylpyridine-3-carboxylic acid
IUPAC: 6-fluoro-4-methylpyridine-3-carboxylic acid
英語名: 2-Fluoro-4-methylpyridine-5-carboxylic acid
分子式: C7H6FNO2
分子量: 155.13

名称と別名

944582-95-06-Fluoro-4-methylpyridine-3-carboxylic acidDTXSID90674895RefChem:543202DTXCID30625644690-479-86-Fluoro-4-methylnicotinic acid2-FLUORO-4-METHYLPYRIDINE-5-CARBOXYLIc acid3-Pyridinecarboxylicacid, 6-fluoro-4-methyl-MFCD092604526-Fluoro-4-methyl-pyridine-3-carboxylic acid6-Fluoro-4-methylnicotinicacid

名称をさらに表示

6-fluoro-4-methylpicolinic acid6-Fluoro-4-methylnicotinicaci3-Pyridinecarboxylic acid, 6-fluoro-4-methyl-6-Fluoro-4-methylpyridine-3-carboxylic acid, 5-Carboxy-2-fluoro-4-methylpyridine6-Fluoro-4-methylpyridine-3-carboxylic acid, 3-Carboxy-6-fluoro-4-methylpyridine

SCHEMBL1390714CHEMBL5278984SCHEMBL30962313KFWMUBBPUAWTPO-UHFFFAOYSA-NAKOS006331793AB49982CS-W007072PS-6379

データベース識別子

CAS: 944582-95-0
PubChem CID: 46739274
DTXSID: DTXSID90674895
ChEMBL: CHEMBL5278984
EC Number: 690-479-8

物性

構造計算による物性

XLogP: 1.2
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: 163

物理化学的性質

沸点: 320.8 · 320.8±37.0 °C(Predicted)
比重(密度): 1.341 · 1.341±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 3.03 · 3.03±0.25(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): 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 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.