3,5-Dimethyl-1-phenyl-1H-pyrazol-4-carbaldehyd

1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-

HCID 89179CAS 22042-79-1

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Grundinformationen

Standard-SMILES: Cc1nn(-c2ccccc2)c(C)c1C=O
InChIKey: VOMRTQQGXWPTJK-UHFFFAOYSA-N
Summenformel: C12H12N2O
Durchschnittliche Molmasse: 200,24 g/mol
Monoisotopische Masse: 200,09496301

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
IUPAC: 3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde
Lokaler Name: 3,5-Dimethyl-1-phenyl-1H-pyrazol-4-carbaldehyd
Englischer Name: 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
Summenformel: C12H12N2O
Molmasse: 200.24

Namen und Synonyme

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde22042-79-11H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-3,5-dimethyl-1-phenyl-1h-pyrazole-4-carboxaldehydeDTXSID9066756EINECS 244-750-9RefChem:439075DTXCID8036601244-750-93,5-dimethyl-1-phenylpyrazole-4-carbaldehydeMFCD000513963,5-Dimethyl-1-phenylpyrazole-4-carboxaldehyde

Weitere Namen anzeigen

AKOS BBS-00002526TIMTEC-BB SBB003547OTAVA-BB BB7110952621Alitretinoin Impurity 93,5-dimethyl-1-phenyl-4-pyrazolecarboxaldehyde

1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl-3,5-dimethyl-1-phenyl-pyrazole-4-carbaldehyde3,5-dimethyl-4-formyl-1-phenylpyrazole3,5-dimethyl-1-phenyl-4-formylpyrazoleYP9D77F7PYMLS000769663AKOS PAO-0284AURORA 23355

Datenbank-Bezeichner

CAS: 22042-79-1
PubChem CID: 89179
DTXSID: DTXSID9066756
ChEMBL: CHEMBL1376252
UNII: YP9D77F7PY
EC Number: 244-750-9
Nikkaji: J285.421J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 226

Experimentelle und physikochemische Eigenschaften

Solubility23.1 [ug/mL] (The mean of the results at pH 7.4)

Physikochemische Eigenschaften

Schmelzpunkt: 125 · 125-128 °C
Siedepunkt: 337.96 °C · 337.96°C (rough estimate)
Dichte: 1.1131 · 1.1131 (rough estimate)
Brechungsindex: 1.666 · 1.6660 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in DMSO, Methanol
pka: -0.95 · -0.95±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
InChI: InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKey: VOMRTQQGXWPTJK-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(C)=C(C=O)C(C)=N1
CAS Datenbank: 22042 · 22042-79-1(CAS DataBase Reference)
EPA chemische Informationen: 1 H-Pyrazole-4-carboxaldehyde, · 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- (22042-79-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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 CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (33.3%)；STOT SE 3 (100%)