Pyrazole

HCID 178946326

기본 정보

CAS: 51038-79-0
표준 SMILES: c1cn[nH]c1
InChIKey: WTKZEGDFNFYCGP-UHFFFAOYSA-N
분자식: C3H4N2
평균 분자량: 68.08 g/mol

개요

1H-pyrazole is the 1H-tautomer of pyrazole. It is a conjugate base of a pyrazolium. It is a conjugate acid of a pyrazol-1-ide. It is a tautomer of a 3H-pyrazole and a 4H-pyrazole.

이름 및 식별자

우선 이름: Pyrazole
IUPAC: 1H-pyrazole
영어명: 1H-Pyrazole-3,4,5-d3
분자식: C3H4N2
분자량: 68.08

이름 및 동의어

pyrazole1H-Pyrazole288-13-11,2-diazolePyrazol1H-pyrazol3QD5KJZ7ZJDTXSID2059774NSC45410NSC-45410CHEBI:17241RefChem:6183

이름 더 보기

[2H3]-1H-Pyrazole1H-Pyrazole-3,4,5-d33,4,5-trideuterio-1H-pyrazole

DTXCID4037873CHEBI:14973206-017-1MFCD00005234diazoleHpzEINECS 206-017-1UNII-3QD5KJZ7ZJ

데이터베이스 식별자

CAS: 51038-79-0
ChEMBL: CHEMBL15967
ChEBI: CHEBI:17241
UNII: 3QD5KJZ7ZJ
EC Number: 206-017-1
Nikkaji: J5.452F

물성

구조 계산 물성

XLogP: 0.3
극성 표면적: 28.7 Å²
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

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Pyrazoles

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP0.13

Vapor Pressure1.19 [mmHg]

Physical Description · 2건

Liquid

Solid with an odor like pyridine; [Merck Index] Colorless crystalline solid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 66 · 66-69°C
저장 조건: Room Temperature
용해도: 메탄올(약간 용해됨), 물(약간 용해됨)
물리적 상태: 고체
색상: 흰색에서 황백색까지

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 0.4% (1 of 265) of reports.

Danger

H302 (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.

유해성 정보

Regulatory Information · 4건

Chemical: 1H-Pyrazole

1H-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/23403

Pyrazole: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Equivocal evidence of teratogenicity in mice; Teratogenic 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 irritant; Harmful by ingestion; Teratogenicity observed in rats; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (98.9%)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

화학 및 산업

약리 정보

MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

용도 및 제조

UsesUsed as a chelating agent and in organic synthesis; [Merck Index]

U.S. Production2023: 75,000 - <500,000 lb

Consumer UsesEtching agent

Industry UsesOther

General Manufacturing Information · 2건

All Other Chemical Product and Preparation Manufacturing

1H-Pyrazole: ACTIVE

응용 분야

용도1H-Pyrazole-3,4,5-d3 is the labeled analogue of 1H-Pyrazole (P842195). 1H-Pyrazole has been used in many organic synthesis.

상·하류 제품 정보

상류 원료

Pyrazole-d4

공급사8 곳

安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]

康姆芘法思（上海）生物科技有限公司021-65232103 17602124823 · [email protected]

艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]