化工社化工社化学信息打印报告 · 仅供科研参考
吡唑
吡唑 · 邻二氮杂茂 · 1H-吡唑 · 电子级吡唑 · 吡唑/AR · 对羟基苯甲 · 吡唑,98% · 二氮二烯五环
标识与物理属性
| CAS No. | 288-13-1 |
|---|---|
| 分子式 | C3H4N2 |
| 平均分子量 | 68.08 g/mol |
| 单同位素质量 | 68.03744813 g/mol |
| SMILES | c1cn[nH]c1 |
| InChIKey | WTKZEGDFNFYCGP-UHFFFAOYSA-N |
| PubChem CID | 1048 |
| ChEMBL | CHEMBL15967 |
| ChEBI | CHEBI:17241 |
| EC No. | 206-017-1 |
| DTXSID | DTXSID2059774 |
| 中文名 | 吡唑 |
化学与物理性质
| XLogP | 0.3 |
|---|---|
| 极性表面积 | 28.7 |
| 氢键供体 | 1 |
| 氢键受体 | 1 |
| 可旋转键 | 0 |
| 重原子 | 5 |
| 形式电荷 | 0 |
| 复杂度 | 28.1 |
| 物质类别 | Nitrogen Compounds -> Pyrazoles |
| 药物 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP（油水分配系数） | 0.13 |
| 蒸气压 | 1.19 [mmHg]21Pa at 20℃ |
| Physical Description | LiquidSolid with an odor like pyridine[Merck Index] Colorless crystalline solid[Sigma-Aldrich MSDS] |
| Dissociation Constants | 2.48 (at 25 °C) |
| Collision Cross Section | 125.47 Ų [M+H]+ [CCS Type: DTMethod: stepped-field] |
| 熔点 | 67-70 °C (lit.) |
| 沸点 | 186-188 °C (lit.) |
| 密度 | 1.4088 (rough estimate) |
| 折射率 | 1.4203 |
| 闪点 | 186-188°C |
| 储存条件 | Store below +30°C. |
| 溶解性 | Chloroform, MethanolSOLUBLE |
| 形态 | Crystals or Crystalline Powder |
| pKa（酸度系数） | 2.49(at 25℃) |
| 颜色 | White to yellow |
| 比热容 | Cp(crystal): 1.19 J/(g·K), at 25℃ |
| 敏感性 | Hygroscopic |
| Merck | 14,7960 |
| BRN | 103775 |
| InChI | 1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5) |
| InChIKey | WTKZEGDFNFYCGP-UHFFFAOYSA-N |
| SMILES | c1cn[nH]c1 |
| LogP（油水分配系数） | 0.33 at 25℃ |
| CAS 数据库 | 288-13-1(CAS DataBase Reference) |
| NIST化学物质信息 | 1H-Pyrazole(288-13-1) |
| EPA化学物质信息 | Pyrazole (288-13-1) |
化学性质
熔点67-70℃，沸点186-188℃。
安全与法规
| GHS 分类 | This chemical does not meet GHS hazard criteria for 0.4% (1 of 265) of reports.DangerH302 (98.9%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, 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 265 reports by companies from 21 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 法规信息 | Chemical: 1H-Pyrazole1H-Pyrazole is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrazole are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 26-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23403Pyrazole: Does not have an individual approval but may be used under an appropriate group standard |
| 危害概述 | Equivocal evidence of teratogenicity in miceTeratogenic effects observed in intraperitoneal study of rats (route of administration not relevant to humans)[REPROTOX] Causes zonal hepatitis and coma in oral lethal-dose studies of rats[RTECS] A skin and strong eye irritantHarmful by ingestionTeratogenicity observed in rats[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (98.9%) |
| 不良影响 | Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation. |
| 水危害等级（WGK） | 1 |
| TSCA 清单状态 | TSCA listed |
| 毒性 | LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.21, 22 orally (Magnussen) |
| RTECS 号 | UQ4900000 |
| 包装类别 | III |
| 危险类别 | 6.1(b)Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1 |
| 储存类别 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
| 安全说明（S） | 26-36/37-61-37/39-36 |
| 海关编码 | 29331990 |
| 危险品标志 | Xn |
| 危险类别码（R） | 22-36/37/38-52-20/21/22 |
| 运输编号（UN） | 2811 |
用途与应用
用途
吡唑是一种多功能的结构单元，在有机合成中具有广泛的应用。吡唑衍生物因其止痛，消炎，解热，抗心律不齐，镇静，肌肉放松，精神安定，抗惊厥，抑制单胺氧化酶，抗糖尿病和抗菌活性而用于医学。
用途
用作制备有机金属化和物的配体。
用途
吡唑的衍生物吡唑啉是医药和染料的重要中间体