基本情報
- 標準SMILES
OC(Cn1ccnc1)c1ccc(Cl)cc1Cl- InChIKey
UKVLTPAGJIYSGN-UHFFFAOYSA-N- 分子式
- C11H10Cl2N2O
- 平均分子量
- 257.11 g/mol
- 単同位体質量
- 256.0170183
名称と識別子
- 優先名称
- (+-)-alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol
- IUPAC
- 1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
- 現地名
- 1-(2,4-ジクロロフェニル)-2-(1-イミダゾリル)エタノール
- 英語名
- alpha-(2,4-Dichlorophenyl)-1H-imidazole-1-ethanol
- 分子式
- C11H10Cl2N2O
- 分子量
- 257.12
名称と別名
名称をさらに表示
データベース識別子
- CAS
24155-42-8- PubChem CID
- 32238
- DTXSID
DTXSID3074737- ChEMBL
CHEMBL1327- UNII
- CP4AM80T68
- EC Number
- 246-042-5
- Nikkaji
- J86.829I
物性
構造計算による物性
- XLogP
- 2.6
- 極性表面積
- 38.1 Ų
- 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
- 3
- 重原子数
- 16
- 形式電荷
- 0
- 複雑度
- 230
物理化学的性質
- 融点
- 134 · 134-138 °C
- 沸点
- 468.5 · 468.5±45.0 °C(Predicted)
- 比重(密度)
- 1.4133 · 1.4133 (rough estimate)
- 蒸気圧
- 0 Pa · 0Pa at 20℃
- 屈折率
- 1.55 · 1.5500 (estimate)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- DMSO(微量)、メタノール(微量)
- 酸解離定数(Pka)
- 12.25 · 12.25±0.20(Predicted)
- 外見
- solid
- 色
- 白色~淡黄色
- 水溶解度
- 1300 g/L · 1300g/L(20℃)
- InChI
- 1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2
- InChIKey
- UKVLTPAGJIYSGN-UHFFFAOYSA-N
- SMILES
- OC(Cn1ccnc1)c2ccc(Cl)cc2Cl
- LogP
- 2.31 at · 2.31 at 20℃
- CAS データベース
- 24155 · 24155-42-8(CAS DataBase Reference)
- EPAの化学物質情報
- 1 H-Imidazole-1-ethanol, · 1H-Imidazole-1-ethanol, ?-(2,4-dichlorophenyl)- (24155-42-8)
化学的性質
化学的特性cream-coloured to beige powder
安全と法規制
GHS分類
GHS Classification
Warning
H302 (81%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (15.5%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (17.2%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (39.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (15.5%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (15.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H371 (15.5%): May cause damage to organs [Warning Specific target organ toxicity, single exposure];H400 (17.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H411 (19%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P308+P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 58 reports by companies from 8 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
法規制情報
安全データ
- wgk
- 3
- rtecs
- NI5485000
- hs_code
- 2933290000
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- safety_code
- 38-28B-36-26
- ストレージクラス
- 11 - Combustible Solids
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用Intermediate in the preparation of Miconazole. An impurity in the synthesis of Fenticonazole. An impurity in the synthesis of Ketoconazole.
上流・下流製品情報
上流原料
下流製品
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