Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
피라졸
피라졸 · 1H-PYRAZOLE · PYRAZOL · 1H-Pyrazol · Pyrrazole · α-yrromonazole · Pyrazole, pure, 98% · PYRAZOLE
식별자 및 물리적 특성
| CAS No. | 288-13-1 |
|---|---|
| 분자식 | C3H4N2 |
| 평균 분자량 | 68.08 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 피라졸 |
화학 및 물리적 성질
| XLogP | 0.3 |
|---|---|
| 극성 표면적 | 28.7 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 0 |
| 무거운 원자 수 | 5 |
| 형식 전하 | 0 |
| 복잡도 | 28.1 |
| 물질 분류 | Nitrogen Compounds -> Pyrazoles |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 15N nuclear magnetic resonance spectrum |
| LogP(분배 계수) | 0.13 |
| 증기압 | 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] |
| 녹는점 | 67-70 °C (lit.) |
| 끓는 점 | 186-188 °C (lit.) |
| 밀도 | 1.4088 (rough estimate) |
| 굴절률 | 1.4203 |
| 인화점 | 186-188°C |
| 저장 조건 | Store below +30°C. |
| 용해도 | 클로로포름, 메탄올에 용해됨 |
| 물리적 상태 | 결정 또는 결정성 분말 |
| pKa(산도 계수) | 2.49(at 25℃) |
| 색상 | 흰색에서 노란색으로 |
| 용해도 | 녹는 |
| 비열 | Cp(crystal): 1.19 J/(g·K), at 25℃ |
| 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(분배 계수) | 0.33 at 25℃ |
| NIST | 1H-Pyrazole(288-13-1) |
| EPA | Pyrazole (288-13-1) |
화학적 성질
white to yellow crystals or crystalline powder
안전 및 규제
| GHS 분류 | 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. |
|---|---|
| 규제 정보 | 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 |
| 유해성 요약 | 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%) |
| 유해 작용 | 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. |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | UQ4900000 |
| 운송 번호(UN) | 2811 |
| 독성 | LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.21, 22 orally (Magnussen) |
| 관세 코드 | 29331990 |
| 위험 문구(R) | 22-36/37/38-52-20/21/22 |
| 위험 표시 | Xn |
| 안전 문구(S) | 26-36/37-61-37/39-36 |
| 포장분류 | III |
| 위험 등급 | 6.1(b)Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1 |
| 기존화학 물질 | KE-29923 |
| 저장 분류 | 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects |
용도
개요
다이아졸2(두 개의 질소 원자와 세 개의 탄소 원자로 이루어진 다섯 원자 고리 화합물).
용도
Pyrazole is used in organic synthesis and asa chelating agent.
일반 설명
Pyrazine is a heterocyclic crystalline aromatic compound with a five-membered ring containing three carbon atoms and two nitrogen atoms. It is a symmetricdiazine.