基本情報
- 標準SMILES
Brc1cccnn1- InChIKey
ILYSUJOMLYXAOC-UHFFFAOYSA-N- 分子式
- C4H3BrN2
- 平均分子量
- 158.98 g/mol
- 単同位体質量
- 157.94796
名称と識別子
- 優先名称
- 3-Bromopyridazine
- IUPAC
- 3-bromopyridazine
- 現地名
- 3-ブロモピリダジン
- 英語名
- Pyridazine, 3-bromo- (9CI)
- 分子式
- C4H3BrN2
- 分子量
- 158.98
名称と別名
名称をさらに表示
データベース識別子
- CAS
88491-61-6- PubChem CID
- 13126699
- DTXSID
DTXSID10520082- EC Number
- 811-583-3
- Nikkaji
- J1.002.398J
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 25.8 Ų
- 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
- 7
- 形式電荷
- 0
- 複雑度
- 57
物理化学的性質
- 融点
- 73 · 73-74 °C
- 沸点
- 270 · 270.0±13.0 °C(Predicted)
- 比重(密度)
- 1.726 · 1.726±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- 外見
- solid
- 酸解離定数(Pka)
- 0.99 · 0.99±0.10(Predicted)
- 色
- Yellow to reddish brown
- InChI
- 1S/C4H3BrN2/c5-4-2-1-3-6-7-4/h1-3H
- InChIKey
- ILYSUJOMLYXAOC-UHFFFAOYSA-N
- SMILES
- BrC1=CC=CN=N1
- CAS データベース
- 88491 · 88491-61-6
安全と法規制
GHS分類
GHS Classification
Danger
H301+H311+H331 (16.7%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (66.7%): 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, P305+P354+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 6 reports by companies from 4 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
安全データ
- hs_code
- 2933998090
- Hazard Classifications
- Acute Tox. 4 Oral
- ストレージクラス
- 11 - Combustible Solids
化学と産業
上流・下流製品情報
上流原料
サプライヤー50 社
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関連ノート
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