4-ブロモ-2-シアノピリジン

4-Bromo-2-cyanopyridine

HCID 693283CAS 62150-45-2

部分構造検索類似構造を探す

基本情報

標準SMILES: N#Cc1cc(Br)ccn1
InChIKey: CZXDCTUSFIKLIJ-UHFFFAOYSA-N
分子式: C6H3BrN2
平均分子量: 183.01 g/mol
単同位体質量: 181.94796

名称と識別子

優先名称: 4-Bromo-2-cyanopyridine
IUPAC: 4-bromopyridine-2-carbonitrile
現地名: 4-ブロモ-2-シアノピリジン
英語名: 4-Bromo-pyridine-2-carbonitrile
分子式: C6H3BrN2
分子量: 183.01

名称と別名

4-Bromo-2-cyanopyridine4-BROMO-2-PYRIDINECARBONITRILERefChem:519631688-035-34-bromopyridine-2-carbonitrile62150-45-24-bromopicolinonitrile4-BROMO-PYRIDINE-2-CARBONITRILEMFCD040658052-Pyridinecarbonitrile, 4-bromo-SCHEMBL504885DTXSID40351205

名称をさらに表示

4-ブロモ-2-シアノピリジンAURORA 23233OTAVA-BB BB71109524952-Cyano-4-bromopyridine4-Bromo-2-cyanopyridine,97%4-Bromopyridine-2-carbonitrile 98%

AC-9582PS-3946EN300-102445BCP27215AM200613824-Bromo-2-cyano-pyridineCHEMBL4563874SCHEMBL29850381

データベース識別子

CAS: 62150-45-2
PubChem CID: 693283
DTXSID: DTXSID40351205
ChEMBL: CHEMBL4563874
EC Number: 688-035-3

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: 0
重原子数: 9
形式電荷: 0
複雑度: 137

物理化学的性質

融点: 82 · 82-84°C
沸点: 265.3 · 265.3±20.0 °C(Predicted)
比重(密度): 1.72 · 1.72±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム（微量）、酢酸エチル（微量）
外見: 個体
酸解離定数(Pka): -2.73 · -2.73±0.10(Predicted)
色: オフホワイトからライトベージュ
InChI: InChI=1S/C6H3BrN2/c7-5-1-2-9-6(3-5)4-8/h1-3H
InChIKey: CZXDCTUSFIKLIJ-UHFFFAOYSA-N
SMILES: C1(C#N)=NC=CC(Br)=C1

化学的性質

化学的特性Off-Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H301 (22.2%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (11.1%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (77.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (77.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (11.1%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (22.2%)；Acute Tox. 4 (77.8%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (77.8%)；Eye Irrit. 2A (77.8%)；Acute Tox. 3 (11.1%)；Acute Tox. 4 (66.7%)；STOT SE 3 (77.8%)