1-Phenylpyrazol

1-Phenylpyrazole

HCID 70769CAS 1126-00-7

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Grundinformationen

Standard-SMILES: c1ccc(-n2cccn2)cc1
InChIKey: WITMXBRCQWOZPX-UHFFFAOYSA-N
Summenformel: C9H8N2
Durchschnittliche Molmasse: 144,17 g/mol
Monoisotopische Masse: 144,06874826

Überblick

1-phenylpyrazole is a member of the class of pyrazoles that is 1H-pyrazole substituted by a phenyl group at position 1. It is a member of benzenes and a member of pyrazoles. It derives from a hydride of a 1H-pyrazole.

Namen und Bezeichner

Bevorzugter Name: 1-Phenylpyrazole
IUPAC: 1-phenylpyrazole
Lokaler Name: 1-Phenylpyrazol
Englischer Name: 1-Phenylpyrazole
Summenformel: C9H8N2
Molmasse: 144.17

Namen und Synonyme

1-Phenylpyrazole1-Phenyl-1H-pyrazole1126-00-71H-Pyrazole, 1-phenyl-N-PhenylpyrazolePyrazole, 1-phenyl-EINECS 214-415-1CHEBI:38879DTXSID30150108NSC 65588RefChem:77009DTXCID7072599

Weitere Namen anzeigen

AKOS B0305941-PHENYLPYRAZOL1-Phenylpyrazole>2-Phenyl-2H-pyrazole1-Phenylpyrazole,>97%1-Phenylpyrazole ,98%

214-415-1InChI=1/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8WITMXBRCQWOZPX-UHFFFAOYSA-NMFCD000031121-phenyl-pyrazoleUNII-SD5GA7KV5RSD5GA7KV5RCHEMBL316415

Datenbank-Bezeichner

CAS: 1126-00-7
PubChem CID: 70769
DTXSID: DTXSID30150108
ChEMBL: CHEMBL316415
ChEBI: CHEBI:38879
UNII: SD5GA7KV5R
EC Number: 214-415-1
Nikkaji: J46.499F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 17,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 119

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties15N nuclear magnetic resonance spectrum

LogP2.2

Physikochemische Eigenschaften

Schmelzpunkt: 11 °C · 11°C(lit.)
Siedepunkt: 141 · 141-142 °C/30 mmHg (lit.)
Dichte: 1.091 g/mL · 1.091 g/mL at 25 °C (lit.)
Brechungsindex: 1.594 · 1.594-1.598
Flammpunkt: 109 °C · 109°C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: clear liquid
pka: 0.16 · 0.16±0.10(Predicted)
Farbe: Colorless to Yellow
Wasserlöslichkeit: Soluble in water.
BRN: 2594 · 2594
InChI: 1S/C9H8N2/c1-2-5-9(6-3-1)11-8-4-7-10-11/h1-8H
InChIKey: WITMXBRCQWOZPX-UHFFFAOYSA-N
SMILES: c1ccc(cc1)-n2cccn2
CAS Datenbank: 1126 · 1126-00-7(CAS DataBase Reference)
NIST chemische Informationen: 1 H-Pyrazole, · 1H-Pyrazole, 1-phenyl-(1126-00-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1-Phenylpyrazole: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden1-Phenylpyrazole has been used:in the preparation of 4,5-diphenylpyrazolo[1,5-a]quinoline, 1-(1,2,3,4-tetraphenylnaphthalen-5-yl)pyrazole and 1-(1,2,3,4,5,6,7,8-octaphenylanthracen-9-yl)pyrazoleas cyclometallated ligand in the preparation of new heteroleptic iridium(III) complexes