5-ブロモ-6-クロロ-2-ピコリン臭化物塩化物

3-Bromo-2-chloro-6-methylpyridine

HCID 2734418

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 185017-72-5
標準SMILES: Cc1ccc(Br)c(Cl)n1
InChIKey: JVDQYSIJBRTRMS-UHFFFAOYSA-N
分子式: C6H5BrClN
平均分子量: 206.47 g/mol
単同位体質量: 204.92938894

名称と識別子

優先名称: 3-Bromo-2-chloro-6-methylpyridine
IUPAC: 3-bromo-2-chloro-6-methylpyridine
現地名: 5-ブロモ-6-クロロ-2-ピコリン臭化物塩化物
英語名: 3-Bromo-2-chloro-6-picoline
分子式: C6H5BrClN
分子量: 206.47

名称と別名

3-bromo-2-chloro-6-methylpyridineRefChem:498415694-977-6185017-72-53-bromo-2-chloro-6-picoline5-bromo-6-chloro-2-picoline3-bromo-2-chloro-6-methyl-pyridineMFCD03095218SCHEMBL1347449AKOS007930469AB135903-Bromo-2-chloro-6-methylpyridine, 96%

名称をさらに表示

5-ブロモ-6-クロロ-2-ピコリン臭化物塩化物3-ブロモ-2-クロロ-6-ピコリン3-ブロモ-2-クロロ-6-メチルピリジン5-ブロモ-6-クロロ-2-ピコリン2-Chloro-3-Bromo-6-Methylpyridine3-Bromo-2-chloro-6-methylpyridine 98%5-BROMO-6-CHLORO-2-PIOLINE2-CHLORO-3-BROMO-6-PICOLINE3-Bromo-2-chloro-6-pyridine2-Chloro-3-Bromo-6-Methypyridine5-Bromo-6-chloro-2-picoline, 98+%

2-chloro(bromoPYRIDINE, 3-BROMO-2-CHLORO-6-METHYL-FT-0648078SCHEMBL17671214SCHEMBL31645611DTXSID203702972-chloro(bromo)-6-methylpyridineCS-W015299

データベース識別子

CAS: 185017-72-5
PubChem CID: 2734418
DTXSID: DTXSID20370297
EC Number: 694-977-6

物性

構造計算による物性

XLogP: 2.9
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: 1
回転可能結合数: 0
重原子数: 9
形式電荷: 0
複雑度: 99.1

物理化学的性質

融点: 30 · 30-35°C
沸点: 234.2 · 234.2±35.0 °C(Predicted)
比重(密度): 1.6567 · 1.6567 (rough estimate)
屈折率: 1.54 · 1.5400 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 個体
酸解離定数(Pka): 0.33 · 0.33±0.10(Predicted)
色: 黄色
InChI: InChI=1S/C6H5BrClN/c1-4-2-3-5(7)6(8)9-4/h2-3H,1H3
InChIKey: JVDQYSIJBRTRMS-UHFFFAOYSA-N
SMILES: C1(Cl)=NC(C)=CC=C1Br
CAS データベース: 185017 · 185017-72-5(CAS DataBase Reference)

化学的性質

化学的特性Yellow low melting solid or liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (95.1%): 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)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29333990
risk_code: 36/37/38-41-37/38-25
hazard_code: Xi,T
safety_code: 37/39-26-45-39
hazard_class: 6.1
packing_group: Ⅲ
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野 · 1 件

使用3-BROMO-2-CHLORO-6-PICOLINE serves as a versatile intermediate in organic synthesis, particularly in cross-coupling reactions for pharmaceuticals, agrochemicals, and materials science. Its reactivity is influenced by the bromine and chlorine substituents, which act as leaving groups, and the methyl group, which modulates steric and electronic effects.