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3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルボアルデヒド
3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルボアルデヒド · 3,5-ジメチル-1-フェニルピラゾール-4-カルボキシアルデヒド · 3,5‐ジメチル‐1‐フェニルピラゾール‐4‐カルボキシアルデヒド · 3,5-ジメチル-4-ホルミル-1-フェニルピラゾール · 3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルブアルデヒド · 3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルバルデヒド · AURORA 23355 · AKOS PAO-0284
識別子と物理属性
| CAS No. | 22042-79-1 |
|---|---|
| 分子式 | C12H12N2O |
| 平均分子量 | 200.24 g/mol |
| 単同位体質量 | 200.09496301 g/mol |
| SMILES | Cc1nn(-c2ccccc2)c(C)c1C=O |
| InChIKey | VOMRTQQGXWPTJK-UHFFFAOYSA-N |
| PubChem CID | 89179 |
| ChEMBL | CHEMBL1376252 |
| EC No. | 244-750-9 |
| DTXSID | DTXSID9066756 |
| 現地名 | 3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルボアルデヒド |
化学・物理的性質
| XLogP | 2.4 |
|---|---|
| 極性表面積 | 34.9 |
| 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 | 2 |
| 重原子数 | 15 |
| 形式電荷 | 0 |
| 複雑度 | 226 |
| 溶解度 | 23.1 [ug/mL] (The mean of the results at pH 7.4)soluble in DMSO, Methanol |
| 融点 | 125-128 °C |
| 沸点 | 337.96°C (rough estimate) |
| 密度 | 1.1131 (rough estimate) |
| 屈折率 | 1.6660 (estimate) |
| 貯蔵条件 | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa（酸解離定数） | -0.95±0.10(Predicted) |
| 外観・状態 | Solid |
| 色 | White |
| InChI | InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3 |
| InChIKey | VOMRTQQGXWPTJK-UHFFFAOYSA-N |
| SMILES | N1(C2=CC=CC=C2)C(C)=C(C=O)C(C)=N1 |
| CAS データベース | 22042-79-1(CAS DataBase Reference) |
| EPAの化学物質情報 | 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- (22042-79-1) |
化学的特性
beige to buff powder
安全性と法規制
| GHS 分類 | WarningH302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (100%) |
| TSCA 収載状態 | TSCA listed |
| 税関コード | 29331990 |
| 危険文句（R） | 36/37/38-22 |
| 危険表示 | Xn,Xi |
| 安全措置（S） | 36/37/39-26-22 |
| 危険等級 | IRRITANT |
用途
使用
3,5-Dimethyl-4-formyl-1-phenylpyrazole (cas# 22042-79-1) is a compound useful in organic synthesis.