Grundinformationen
- Standard-SMILES
c1cn[nH]c1- InChIKey
WTKZEGDFNFYCGP-UHFFFAOYSA-N- Summenformel
- C3H4N2
- Durchschnittliche Molmasse
- 68,08 g/mol
- Monoisotopische Masse
- 68,03744813
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- Pyrazole
- IUPAC
- 1H-pyrazole
- Lokaler Name
- 1H-Pyrazol
- Englischer Name
- Pyrazole
- Summenformel
- C3H4N2
- Molmasse
- 68.08
Namen und Synonyme
pyrazole1H-Pyrazole288-13-11,2-diazolePyrazol1H-pyrazol3QD5KJZ7ZJDTXSID2059774NSC45410NSC-45410CHEBI:17241RefChem:6183
Weitere Namen anzeigen
Pyrrazoleα-yrromonazolePyrazole, pure, 98%Ryrazole1,2-DIAZOL
DTXCID4037873CHEBI:14973206-017-1MFCD00005234diazoleHpzEINECS 206-017-1UNII-3QD5KJZ7ZJ
Datenbank-Bezeichner
- CAS
288-13-1- PubChem CID
- 1048
- DTXSID
DTXSID2059774- ChEMBL
CHEMBL15967- ChEBI
CHEBI:17241- UNII
- 3QD5KJZ7ZJ
- EC Number
- 206-017-1
- Nikkaji
- J5.452F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,3
- Polarare Oberfläche (TPSA)
- 28,7 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 5
- Formalladung
- 0
- Komplexität
- 28,1
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Schmelzpunkt
- 67 · 67-70 °C (lit.)
- Siedepunkt
- 186 · 186-188 °C (lit.)
- Dichte
- 1.4088 · 1.4088 (rough estimate)
- Dampfdruck
- 21 Pa · 21Pa at 20℃
- Brechungsindex
- 1.4203 · 1.4203
- Flammpunkt
- 186 · 186-188°C
- storage temp.
- 30 °C · Store below +30°C.
- Löslichkeit
- Chloroform, Methanol
- Aggregatzustand
- Crystals or Crystalline Powder
- pka
- 2.49 · 2.49(at 25℃)
- Farbe
- White to yellow
- Wasserlöslichkeit
- SOLUBLE
- Spezifische Wärmekapazität
- 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℃
- CAS Datenbank
- 288 · 288-13-1(CAS DataBase Reference)
- NIST chemische Informationen
- 1 H-Pyrazole · 1H-Pyrazole(288-13-1)
- EPA chemische Informationen
- Pyrazole (288-13-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Toxikologische Informationen
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.
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 2811
- hs_code
- 29331990
- RTECS-Nr.
- UQ4900000
- risk_code
- 22-36/37/38-52-20/21/22
- Toxizität
- LD50 (24 hr) in rats, mice (mmol/kg): 19, 21 i.v.; 21, 22 orally (Magnussen)
- hazard_code
- Xn
- safety_code
- 26-36/37-61-37/39-36
- hazard_class
- 6.1(b)
- packing_group
- III
- Speicherklasse
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT RE 1
Chemie und Industrie
Pharmakologische Informationen
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.
Verwendung und Herstellung
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
Anwendungen
VerwendenPyrazole is used in organic synthesis and asa chelating agent.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter50 Anbieter
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
上海如吉生物科技发展有限公司+86-21-65211385-8001 36031160 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
浦拉司科技（上海）有限责任公司21-58661250 18217085189 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海景颜化工科技有限公司13817811078 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海易盛汇生物医药科技有限公司021-61453981 0316-7696480 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
南京维奥化工有限公司Please Send Email 18652950785 · [email protected]
斯百全化学（上海）有限公司021-021-021-67601398-809-809-809 15221380277 · [email protected]
艾科试剂4008-755-333 18080918076 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
上海贤鼎生物科技有限公司4009209199 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
深圳康特腾科技有限公司86-0755-86635001 · [email protected]
越林试剂021-62960152 · [email protected]
无锡中坤生化科技有限公司+86 0510-85629785
上海洪创医药科技有限公司18151128828 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
苏州月朗星稀化学有限公司0512-62857507 · [email protected]
上海将来实业股份有限公司021-61552785 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海笛柏生物科技有限公司400-008-9730,021-54359730 400-008-9730 · [email protected]
日照力德士化工有限公司010-51268198 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
上海爱蝶实业有限公司021-58957966 18930537195 · [email protected]
Ergänzende Hinweise
DefinitionChEBI: 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.
Zugehörige Reaktionen
1.293
Verknüpfte Notizen
Wird geladen…