기본 정보
- 표준 SMILES
c1cn[nH]c1- InChIKey
WTKZEGDFNFYCGP-UHFFFAOYSA-N- 분자식
- C3H4N2
- 평균 분자량
- 68.08 g/mol
- 단동위원소 질량
- 68.03744813
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
- 현지명
- 피라졸
- 영어명
- Pyrazole
- 분자식
- C3H4N2
- 분자량
- 68.08
이름 및 동의어
pyrazole1H-Pyrazole288-13-11,2-diazolePyrazol1H-pyrazol3QD5KJZ7ZJDTXSID2059774NSC45410NSC-45410CHEBI:17241RefChem:6183
이름 더 보기
피라졸Pyrrazoleα-yrromonazolePyrazole, pure, 98%Ryrazole1,2-DIAZOL
DTXCID4037873CHEBI:14973206-017-1MFCD00005234diazoleHpzEINECS 206-017-1UNII-3QD5KJZ7ZJ
데이터베이스 식별자
- CAS
288-13-1- PubChem CID
- 1048
- DTXSID
DTXSID2059774- 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 Ų
- 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
Liquid
Solid with an odor like pyridine; [Merck Index] Colorless crystalline solid; [Sigma-Aldrich MSDS]
Dissociation Constants2.48 (at 25 °C)
Collision Cross Section125.47 Ų [M+H]+ [CCS Type: DT; Method: stepped-field]
물리화학적 성질
- 녹는점
- 67 · 67-70 °C (lit.)
- 끓는 점
- 186 · 186-188 °C (lit.)
- 밀도
- 1.4088 · 1.4088 (rough estimate)
- 증기압
- 21 Pa · 21Pa at 20℃
- 굴절률
- 1.4203 · 1.4203
- 인화점
- 186 · 186-188°C
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 클로로포름, 메탄올에 용해됨
- 물리적 상태
- 결정 또는 결정성 분말
- 산도 계수 (pKa)
- 2.49 · 2.49(at 25℃)
- 색상
- 흰색에서 노란색으로
- 수용성
- 녹는
- 비열
- 1.19 J/ · Cp(crystal): 1.19 J/(g·K), at 25℃
- Merck
- 14 · 14,7960
- BRN
- 103775 · 103775
- InChI
- 1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
- InChIKey
- WTKZEGDFNFYCGP-UHFFFAOYSA-N
- SMILES
- c1cn[nH]c1
- LogP
- 0.33 at · 0.33 at 25℃
- NIST
- 1 H-Pyrazole · 1H-Pyrazole(288-13-1)
- EPA
- Pyrazole (288-13-1)
화학적 성질
white to yellow crystals or crystalline powder
안전 및 규제
GHS 분류
GHS Classification
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
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
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.
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- UQ4900000
- ridadr
- 2811
- 독성
- LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.; 21, 22 orally (Magnussen)
- HS 번호
- 29331990
- risk_code
- 22-36/37/38-52-20/21/22
- hazard_code
- Xn
- safety_code
- 26-36/37-61-37/39-36
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 기존화학 물질
- KE-29923
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
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
All Other Chemical Product and Preparation Manufacturing
1H-Pyrazole: ACTIVE
응용 분야
개요다이아졸2(두 개의 질소 원자와 세 개의 탄소 원자로 이루어진 다섯 원자 고리 화합물).
용도Pyrazole is used in organic synthesis and asa chelating agent.
일반 설명Pyrazine is a heterocyclic crystalline aromatic compound with a five-membered ring containing three carbon atoms and two nitrogen atoms. It is a symmetricdiazine.
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추가 설명
정의ChEBI: 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.
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