3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid

HCID 11587535

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Grundinformationen

CAS: 500011-86-9
Standard-SMILES: O=C(O)c1cc(Br)nn1-c1ncccc1Cl
InChIKey: FORBXGROTPOMEH-UHFFFAOYSA-N
Summenformel: C9H5BrClN3O2
Durchschnittliche Molmasse: 302,51 g/mol
Monoisotopische Masse: 300,92536618

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid
IUPAC: 3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
Englischer Name: 3-BroMo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid
Summenformel: C9H5BrClN3O2
Molmasse: 302.51

Namen und Synonyme

3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic acid3-BROMO-1-(3-CHLORO-2-PYRIDINYL)-1H-PYRAZOLE-5-CARBOXYLIC ACIDDTXSID30469045RefChem:498163DTXCID90419864481-150-8500011-86-9C9H5BrClN3O25-bromo-2-(3-chloropyridin-2-yl)pyrazole-3-carboxylic AcidMFCD086898801H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)-3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylicacid

Weitere Namen anzeigen

3-Bromo-1-(3-chloropyridin-2-yl)5-Bromo-2-(3-chloro-pyridin-2-yl)-2H-pyrazole-3-carboxylic acidcas 500011-86-9cas 500011-86-9 95%coragen intermediateChlorantraniliprole Impurity 7Chlorantranliprole intermediateintermediate of Chlorantranliprole

5-bromo-2-(3-chloro-2-pyridyl)pyrazole-3-carboxylic acid3-bromo-1-(3- chloro-2-pyridinyl)-1H-pyrazole-5-carboxylic acidEC 481-150-8SCHEMBL5354755-bromo-2-(3-chloropyridin-SCHEMBL293610083-Bromo-1-(3-chloro-2-pyridyl)pyrazole-5-carboxylic Acid3-Bromo-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxylic ac ID

Datenbank-Bezeichner

CAS: 500011-86-9
PubChem CID: 11587535
DTXSID: DTXSID30469045
EC Number: 481-150-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 68 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 16
Formalladung: 0
Komplexität: 281

Experimentelle und physikochemische Eigenschaften

Physical DescriptionCBI; Dry Powder

Physikochemische Eigenschaften

Schmelzpunkt: 197 · 197-200 °C
Siedepunkt: 477.4 · 477.4±45.0 °C(Predicted)
Dichte: 1.92 · 1.92±0.1 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 20℃
storage temp.: 2 · 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 2.39 · 2.39±0.36(Predicted)
Farbe: White to Light Brown
Wasserlöslichkeit: 8.84 g/L · 8.84g/L at 20.3℃
InChI: InChI=1S/C9H5BrClN3O2/c10-7-4-6(9(15)16)14(13-7)8-5(11)2-1-3-12-8/h1-4H,(H,15,16)
InChIKey: FORBXGROTPOMEH-UHFFFAOYSA-N
SMILES: N1(C2=NC=CC=C2Cl)C(C(O)=O)=CC(Br)=N1
LogP: 1.5 at · 1.5 at 25℃

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

H412 (95.7%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 70 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1H-Pyrazole-5-carboxylic acid, 3-bromo-1-(3-chloro-2-pyridinyl)- 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)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 13-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/31489

Hazard Classes and CategoriesAquatic Chronic 3 (95.7%)