2-(6-Bromopyridin-2-yl)acetonitrile

HCID 642864CAS 112575-11-8

基本情報

標準SMILES: N#CCc1cccc(Br)n1
InChIKey: WUYNZPVTHRDYDT-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: 2-(6-Bromopyridin-2-yl)acetonitrile
IUPAC: 2-(6-bromo-2-pyridinyl)acetonitrile
英語名: (6-Bromo-pyridin-2-yl)-acetonitrile
分子式: C7H5BrN2
分子量: 197.03

名称と別名

2-(6-bromopyridin-2-yl)acetonitrileRefChem:459143851-644-1112575-11-82-Bromo-6-(cyanomethyl)pyridine(6-Bromo-pyridin-2-yl)-acetonitrile(6-bromopyridin-2-yl)acetonitrile2-(6-bromo-2-pyridyl)acetonitrileMFCD087061742-pyridineacetonitrile, 6-bromo-SCHEMBL1249349SCHEMBL30354954

名称をさらに表示

2-(6-Bromopyridin-2-yl)2-(6-bromo-2-pyridinyl)acetonitrile2-(6-Bromopyridin-2-yl)acetonitrile - [B81407](6-BROMO-PYRIDIN-2-YL)-ACETONITRILE ISO 9001：2015 REACH

(6-bromo-2-pyridyl)acetonitrileDTXSID203490896-bromopyridine-2-yl-acetonitrileWUYNZPVTHRDYDT-UHFFFAOYSA-N(6-Bromo-pyridin-2-yl)acetonitrileAKOS006288579AB48704AS-43103

データベース識別子

CAS: 112575-11-8
PubChem CID: 642864
DTXSID: DTXSID20349089
EC Number: 851-644-1
Nikkaji: J1.380.453B

物性

構造計算による物性

XLogP: 1.6
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

融点: 43 °C · 43 °C(Solv: hexane (110-54-3))
沸点: 305.7 · 305.7±27.0 °C(Predicted)
比重(密度): 1.575 · 1.575±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): -1.27 · -1.27±0.12(Predicted)
InChI: InChI=1S/C7H5BrN2/c8-7-3-1-2-6(10-7)4-5-9/h1-3H,4H2
InChIKey: WUYNZPVTHRDYDT-UHFFFAOYSA-N
SMILES: C1(CC#N)=NC(Br)=CC=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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.