CAS 116986-13-1 3-(Bromomethyl)pyridine-2-carbonitrile (HCID 10375450)

基本情報

CAS: 116986-13-1
標準SMILES: N#Cc1ncccc1CBr
InChIKey: BSSLVCQAYWTRRC-UHFFFAOYSA-N
分子式: C7H5BrN2
平均分子量: 197.03 g/mol
単同位体質量: 195.96361026

名称と識別子

優先名称: 3-(Bromomethyl)pyridine-2-carbonitrile
IUPAC: 3-(bromomethyl)pyridine-2-carbonitrile
英語名: 3-Bromomethyl-pyridine-2-carbonitrile
分子式: C7H5BrN2
分子量: 197.03

名称と別名

116986-13-13-(bromomethyl)pyridine-2-carbonitrileDTXSID90438893RefChem:275208DTXCID90389715887-973-23-(Bromomethyl)picolinonitrile3-Bromomethyl-pyridine-2-carbonitrile2-Pyridinecarbonitrile, 3-(bromomethyl)-MFCD090301103-Bromomethylpyridine-2-carbonitrile3-(Bromomethyl);picolinonitrile

名称をさらに表示

3-BroMoMethyl-2-cyanopyridine, 97%

3-(bromomethyl)-2-pyridinecarbonitrileSCHEMBL9294812-cyano-3-bromomethyl-pyridine2-cyano-3-(bromomethyl)pyridineBSSLVCQAYWTRRC-UHFFFAOYSA-N3-Bromomethylpyridin-2-carbonitrileSBB0549203-BROMOMETHYL-2-CYANOPYRIDINE

データベース識別子

CAS: 116986-13-1
PubChem CID: 10375450
DTXSID: DTXSID90438893
EC Number: 887-973-2

物性

構造計算による物性

XLogP: 1.5
極性表面積: 36.7 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 149

物理化学的性質

沸点: 308.2 · 308.2±27.0 °C(Predicted)
比重(密度): 1.6 · 1.60±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -1.23 · -1.23±0.10(Predicted)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.