1-Phenyl-1H-pyrazole-4-carbaldehyde

HCID 952089CAS 54605-72-0

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Grundinformationen

Standard-SMILES: O=Cc1cnn(-c2ccccc2)c1
InChIKey: PHVRLPFVPVKYOI-UHFFFAOYSA-N
Summenformel: C10H8N2O
Durchschnittliche Molmasse: 172,18 g/mol
Monoisotopische Masse: 172,06366288

Namen und Bezeichner

Bevorzugter Name: 1-Phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1-phenylpyrazole-4-carbaldehyde
Englischer Name: 1-Phenyl-1H-pyrazole-4-carbaldehyde
Summenformel: C10H8N2O
Molmasse: 172.18

Namen und Synonyme

1-Phenyl-1H-pyrazole-4-carbaldehyde54605-72-0DTXSID50359212RefChem:76933DTXCID903102661-Phenyl-1H-pyrazole-4-carboxaldehyde1-phenylpyrazole-4-carbaldehyde1-PHENYLPYRAZOLE-4-CARBOXALDEHYDEMFCD021795681H-Pyrazole-4-carboxaldehyde, 1-phenyl-1H-Pyrazole-4-carboxaldehyde,1-phenyl-1923860-91-6

Weitere Namen anzeigen

AKOS PAO-0282AKOS BBS-00006876CHEMBRDG-BB 4301500TIMTEC-BB SBB0105391-phenypyrazole-4-carbaldehyde1-phenyl-4-pyrazolecarboxaldehyde1-Phenyl-1H-pyrazol-4-carbaldehyd1-Phenyl-1H-pyrazol-4-carbaldehyde

SCHEMBL70114orb3022903TPL0092PHVRLPFVPVKYOI-UHFFFAOYSA-Nphenyl-1H-pyrazole-4-carbaldehydeALBB-000104SBB010539STK120826

Datenbank-Bezeichner

CAS: 54605-72-0
PubChem CID: 952089
DTXSID: DTXSID50359212
EC Number: 664-295-3
Nikkaji: J1.245.807J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 178

Physikochemische Eigenschaften

Schmelzpunkt: 84 · 84-88 °C
Siedepunkt: 312.7 · 312.7±15.0 °C(Predicted)
Dichte: 1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: soluble in Toluene
pka: -2.57 · -2.57±0.10(Predicted)
Aggregatzustand: Solid
Farbe: Pale yellow
InChI: InChI=1S/C10H8N2O/c13-8-9-6-11-12(7-9)10-4-2-1-3-5-10/h1-8H
InChIKey: PHVRLPFVPVKYOI-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C=C(C=O)C=N1
CAS Datenbank: 54605 · 54605-72-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 29339900
risk_code: 36/37/38-20/21/22
hazard_code: Xi
safety_code: 26-37/39-36/37-3/7
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Phenylpyrazole-4-carboxaldehyde is used to synthesize phenyl-pyrazolyl acrylic acid benzylidene carbohydrazide derivatives with antichagasic activities. It is also used to prepare ORL1 receptor antagonists.