3,6-ジブロモピリダジン

3,6-Dibromopyridazine

HCID 248852

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 17973-86-3
標準SMILES: Brc1ccc(Br)nn1
InChIKey: VQAFMTSSCUETHA-UHFFFAOYSA-N
分子式: C4H2Br2N2
平均分子量: 237.88 g/mol
単同位体質量: 235.85847226

名称と識別子

優先名称: 3,6-Dibromopyridazine
IUPAC: 3,6-dibromopyridazine
現地名: 3,6-ジブロモピリダジン
英語名: 3,6-Dibromopyridazide
分子式: C4H2Br2N2
分子量: 237.88

名称と別名

3,6-dibromopyridazineDTXSID70290072RefChem:487509DTXCID40241218687-847-517973-86-33,6-DibromopyridazidePyridazine, 3,6-dibromo-MFCD002339473,6-dibromo-pyridazine3,6-Dibromo pyridazineCS-W019835

名称をさらに表示

3,6-ジブロモピリダジン3,6‐ジブロモピリダジン3,6-Dibromo-1,2-diazine3,6-Dibromopyridazine ,97%3,6-Dibromopyridazine, CAS 17973-86-33,6-Dibromopyridazide ISO 9001：2015 REACH

PS-4502AC-25272HY-59234SY009350EN300-87121BCP19349NSC66366AM20090061

データベース識別子

CAS: 17973-86-3
PubChem CID: 248852
DTXSID: DTXSID70290072
EC Number: 687-847-5
Nikkaji: J2.380.591J

物性

構造計算による物性

XLogP: 1.9
極性表面積: 25.8 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: 8
形式電荷: 0
複雑度: 68.4

物理化学的性質

融点: 116 °C · 116 °C
沸点: 327.5 · 327.5±22.0 °C(Predicted)
比重(密度): 2 · 2+-.0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): -1.18 · -1.18±0.10(Predicted)
外見: 個体
色: 白色～淡黄色
InChI: InChI=1S/C4H2Br2N2/c5-3-1-2-4(6)8-7-3/h1-2H
InChIKey: VQAFMTSSCUETHA-UHFFFAOYSA-N
SMILES: C1(Br)=NN=C(Br)C=C1

化学的性質

化学的特性Grey yellow powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 42 reports by companies from 5 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. 4 (97.6%)

安全データ

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-20/21/22-22
hazard_code: Xn
hazard_note: Harmful
safety_code: 26-36/37/39-22-37/39-36/37-24/25
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3,6-dibromopyridazine is an important intermediate in organic synthesis. It is mainly used in pharmaceutical intermediates, organic synthesis, organic solvents, and can also be used in dye production, pesticide production and perfumery.

調製方法 · 1 件

製造方法3,6-dibromopyridazine for Synthesis: A mixture of maleic hydrazide (1.1 g, 10 mmol) and PBr5 (4.7 g, 11 mmol) was heated at 100 °C until no more white fumes of hydrogen bromide were produced (~2 h). After cooling, the orange residue was poured into ice water and the resulting mixture was extracted with CH2Cl2 (3 x 20 mL). The organic layer was washed with saturated aqueous NaHCO3, dried over MgSO4, filtered and concentrated. The crude product was purified by flash column chromatography on silica gel (CH2Cl2) to give 3,6-dibromopyridazine as a white solid (1.20 g, 50%).