CAS 933041-13-5 4-Bromo-6-chloro-2,3-dihydropyridazin-3-one (HCID 11586522)

基本情報

CAS: 933041-13-5
標準SMILES: O=c1[nH]nc(Cl)cc1Br
InChIKey: YUPQAGSTMGZXNO-UHFFFAOYSA-N
分子式: C4H2BrClN2O
平均分子量: 209.43 g/mol
単同位体質量: 207.90390246

名称と識別子

優先名称: 4-Bromo-6-chloro-2,3-dihydropyridazin-3-one
IUPAC: 5-bromo-3-chloro-1H-pyridazin-6-one
現地名: 4-ブロモ-6-クロロピリダジン-3(2H)-オン
英語名: 4-BroMo-6-chloropyridazin-3(2H)-one
分子式: C4H2BrClN2O
分子量: 209.43

名称と別名

4-bromo-6-chloro-2,3-dihydropyridazin-3-oneRefChem:520245820-887-54-Bromo-6-chloropyridazin-3(2H)-one933041-13-54-Bromo-6-chloropyridazin-3-ol5-bromo-3-chloro-1H-pyridazin-6-oneMFCD21364604DTXSID50468994AKOS016007315CS-W0069824-bromo-6-chloro-pyridazin-3(2H)-one

名称をさらに表示

4-ブロモ-6-クロロピリダジン-3(2H)-オン4-Bromo-6-chloro-pyridazin-3-ol4-Bromo-6-chloropyridazin-3(2H)4-bromo-6-chloro-3(2H)-Pyridazinone3(2H)-Pyridazinone, 4-bromo-6-chloro-

SY114587EN300-1175174-bromo-6-chloro-2H-pyridazin-3-one4-bromo-6-A859831SCHEMBL163551SCHEMBL23037189YUPQAGSTMGZXNO-UHFFFAOYSA-N

データベース識別子

CAS: 933041-13-5
PubChem CID: 11586522
DTXSID: DTXSID50468994
EC Number: 820-887-5

物性

構造計算による物性

XLogP: 1.2
極性表面積: 41.5 Å²
水素結合供与体数: 1
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: 211

物理化学的性質

融点: 220 · 220-222 °C(Solv: ethanol (64-17-5); water (7732-18-5))
比重(密度): 2.16 · 2.16±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): 8.13 · 8.13±0.60(Predicted)
InChI: InChI=1S/C4H2BrClN2O/c5-2-1-3(6)7-8-4(2)9/h1H,(H,8,9)
InChIKey: YUPQAGSTMGZXNO-UHFFFAOYSA-N
SMILES: C1(=O)NN=C(Cl)C=C1Br

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.