1-(4-bromophenyl)-1H-pyrazole

HCID 10443564CAS 13788-92-6

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Grundinformationen

Standard-SMILES: Brc1ccc(-n2cccn2)cc1
InChIKey: SQCVGDMTHFQUKS-UHFFFAOYSA-N
Summenformel: C9H7BrN2
Durchschnittliche Molmasse: 223,07 g/mol
Monoisotopische Masse: 221,97926

Namen und Bezeichner

Bevorzugter Name: 1-(4-bromophenyl)-1H-pyrazole
IUPAC: 1-(4-bromophenyl)pyrazole
Englischer Name: 1-(4-Bromophenyl)-1H-pyrazole
Summenformel: C9H7BrN2
Molmasse: 223.07

Namen und Synonyme

1-(4-bromophenyl)-1H-pyrazole13788-92-6DTXSID00440008RefChem:424952DTXCID80390830692-252-91-(4-bromophenyl)pyrazole1-(4-Bromo-phenyl)-1H-pyrazoleMFCD08059318AKOS000178725AS-5193SY028683

Weitere Namen anzeigen

1-(4-Bromophenyl)-1HH-pyrazole1-(4-Bromophenyl)-1H-pyrazole - [B93227]

1-(4-Bromophenyl)-1H-pyrazole, AldrichCPRCS-0155613EN300-67288F30993(4-bromophenyl)pyrazoleSCHEMBL482303SCHEMBL27586495SQCVGDMTHFQUKS-UHFFFAOYSA-

Datenbank-Bezeichner

CAS: 13788-92-6
PubChem CID: 10443564
DTXSID: DTXSID00440008
EC Number: 692-252-9
Nikkaji: J2.115.090H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 17,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 143

Physikochemische Eigenschaften

Schmelzpunkt: 71 · 71-72 °C(Solv: ethanol (64-17-5))
Siedepunkt: 65 °C · 65 °C(Press: 0.01 Torr)
Dichte: 1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: -0.12 · -0.12±0.10(Predicted)
InChI: 1S/C9H7BrN2/c10-8-2-4-9(5-3-8)12-7-1-6-11-12/h1-7H
InChIKey: SQCVGDMTHFQUKS-UHFFFAOYSA-N
SMILES: Brc1ccc(cc1)-n2cccn2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]；H302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (25%): 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 (25%): 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 4 reports by companies from 4 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.