CAS 1000773-62-5 2-(Bromomethyl)-5-(trifluoromethyl)pyridine (HCID 21441094)

基本情報

CAS: 1000773-62-5
標準SMILES: FC(F)(F)c1ccc(CBr)nc1
InChIKey: UMXIAVUQROUXKO-UHFFFAOYSA-N
分子式: C7H5BrF3N
平均分子量: 240.02 g/mol
単同位体質量: 238.95574592

名称と識別子

優先名称: 2-(Bromomethyl)-5-(trifluoromethyl)pyridine
IUPAC: 2-(bromomethyl)-5-(trifluoromethyl)pyridine
現地名: 2-(ブロモメチル)-5-(トリフルオロメチル)ピリジン
英語名: 2-(BroMoMethyl)-5-(trifluoroMethyl)pyridine
分子式: C7H5BrF3N
分子量: 240.02

名称と別名

2-(BROMOMETHYL)-5-(TRIFLUOROMETHYL)PYRIDINE1000773-62-5DTXSID70613944RefChem:253353DTXCID20564699960-141-7MFCD11846578Pyridine, 2-(bromomethyl)-5-(trifluoromethyl)-2-bromomethyl-5-(trifluoromethyl)pyridineSCHEMBL485439AKOS0159993982-bromomethyl-5-trifluoromethyl-pyridine

名称をさらに表示

2-(ブロモメチル)-5-(トリフルオロメチル)ピリジン

AMY19174SCHEMBL29674565AS-30902SY033943DB-337755EN300-127342F211702

データベース識別子

CAS: 1000773-62-5
PubChem CID: 21441094
DTXSID: DTXSID70613944
EC Number: 960-141-7

物性

構造計算による物性

XLogP: 2.3
極性表面積: 12.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 148

物理化学的性質

沸点: 211.7 · 211.7±35.0 °C(Predicted)
比重(密度): 1.647 · 1.647±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 1.02 · 1.02±0.22(Predicted)
InChI: InChI=1S/C7H5BrF3N/c8-3-6-2-1-5(4-12-6)7(9,10)11/h1-2,4H,3H2
InChIKey: UMXIAVUQROUXKO-UHFFFAOYSA-N
SMILES: C1(CBr)=NC=C(C(F)(F)F)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.