基本情報
- CAS
20098-17-3- 標準SMILES
O=C1C2CC3CC1CC(Cl)(C3)C2- InChIKey
JPEOUSFBWXVGFX-UHFFFAOYSA-N- 分子式
- C10H13ClO
- 平均分子量
- 184.66 g/mol
- 単同位体質量
- 184.0654927
名称と識別子
- 優先名称
- 5-Chloro-2-adamantanone
- IUPAC
- 5-chloroadamantan-2-one
- 現地名
- 5-クロロ-2-アダマンタノン
- 英語名
- 5-CHLORO-2-ADAMANTANONE
- 分子式
- C10H13ClO
- 分子量
- 184.66
名称と別名
名称をさらに表示
データベース識別子
- CAS
20098-17-3- PubChem CID
- 334400
- DTXSID
DTXSID80319081- EC Number
- 887-081-3
物性
構造計算による物性
- XLogP
- 1.8
- 極性表面積
- 17.1 Ų
- 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
- 12
- 形式電荷
- 0
- 複雑度
- 230
実験および物理化学的性質
物理化学的性質
- 融点
- 200 °C · 200 °C
- 沸点
- 289.1 · 289.1±33.0 °C(Predicted)
- 比重(密度)
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C, stored under nitrogen
- 溶解性
- soluble in Methanol
- 外見
- powder to crystal
- 色
- White to Almost white
- InChI
- InChI=1S/C10H13ClO/c11-10-3-6-1-7(4-10)9(12)8(2-6)5-10/h6-8H,1-5H2
- InChIKey
- JPEOUSFBWXVGFX-UHFFFAOYSA-N
- SMILES
- C12CC3(Cl)CC(CC(C3)C1=O)C2
- CAS データベース
- 20098 · 20098-17-3(CAS DataBase Reference)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.
Warning
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.;There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).;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
- 2914.29.5000
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-36
- hazard_class
- IRRITANT
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