5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

HCID 613027

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Grundinformationen

CAS: 947-95-5
Standard-SMILES: Cc1nn(-c2ccccc2)c(Cl)c1C=O
InChIKey: DKZPJLZXLKAMDO-UHFFFAOYSA-N
Summenformel: C11H9ClN2O
Durchschnittliche Molmasse: 220,65 g/mol
Monoisotopische Masse: 220,04034059

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde
Englischer Name: 5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
Summenformel: C11H9ClN2O
Molmasse: 220.65

Namen und Synonyme

5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehydeDTXSID10346527RefChem:534726DTXCID00297599947-95-55-chloro-3-methyl-1-phenylpyrazole-4-carbaldehydeMFCD001007555-Chloro-4-formyl-3-methyl-1-phenylpyrazole5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde5-chloro-3-methyl-1-phenylpyrazole-4-carboxaldehyde5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehydeTeneligliptin Impurity 97

Weitere Namen anzeigen

AKOS B018718OTAVA-BB BB01110703595-CHLORO-3-METHYL-1-PHENYL PYRAZOLE-4-ALLDEHYDE5-chloro-4-formyl-3-methyl-1-phenyl-1H-pyrazole5-chloro-3-methyl-1-phenylpyrazole-4-formaldehyde

5-Chloro-3-methyl-1-phenyl pyrazole-4-aldehydeorb3144345SCHEMBL1267498ALBB-004688CS-M3111AKOS BBS-00001388BBL008402EBC-71075

Datenbank-Bezeichner

CAS: 947-95-5
PubChem CID: 613027
DTXSID: DTXSID10346527
EC Number: 625-915-8
Nikkaji: J381.671K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 34,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 231

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-148 °C (lit.)
Siedepunkt: 356.1 · 356.1±37.0 °C(Predicted)
Dichte: 1.26 · 1.26
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: powder to crystal
pka: -3.81 · -3.81±0.10(Predicted)
Farbe: White to Light yellow
InChI: InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
InChIKey: DKZPJLZXLKAMDO-UHFFFAOYSA-N
SMILES: N1(C2=CC=CC=C2)C(Cl)=C(C=O)C(C)=N1
CAS Datenbank: 947 · 947-95-5(CAS DataBase Reference)

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29331990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden5-Chloro-3-methyl-1-phenyl-4-pyrazolecarboxaldehyde (5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde) may be employed as starting material for the following syntheses:5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxaldehyde hydrazoneN1-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene)thiosemicarbazonepyrazole derivatives, which were pharmacologically evaluated for analgesic (tail flick) and anti-inflammatory (based on carrageenan-induced paw edema) activitiesN′-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4- yl)methylene] 2/4-substituted hydrazides