1H-Pyrazole, 4-bromo-1-methyl-

HCID 167433

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Grundinformationen

CAS: 15803-02-8
Standard-SMILES: Cn1cc(Br)cn1
InChIKey: IXJSDKIJPVSPKF-UHFFFAOYSA-N
Summenformel: C4H5BrN2
Durchschnittliche Molmasse: 161 g/mol
Monoisotopische Masse: 159,96361026

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrazole, 4-bromo-1-methyl-
IUPAC: 4-bromo-1-methylpyrazole
Englischer Name: 4-Bromo-1-methylpyrazole
Summenformel: C4H5BrN2
Molmasse: 161

Namen und Synonyme

4-bromo-1-methyl-1H-pyrazole15803-02-81H-Pyrazole, 4-bromo-1-methyl-DTXSID40166351RefChem:438948DTXCID4088842605-126-54-bromo-1-methylpyrazole4-bromo-1-methyl-pyrazoleMFCD021795651-Mehtyl-4-bromo-1H-pyrazoleSCHEMBL671347

Weitere Namen anzeigen

4-Bromo-1-Methyl-1-Pyrazol1--4- MethylbroMidepyrazolecyclopent-1-enecarbaldehyde4-Bromo-1-methylpyrazole >1- Methyl-4- broMinepyrazole1-Methyl-4-bromo-1H-pyrazole4-broMo-1-Methyl-1H-pyraz...

SCHEMBL885506pyrazole, 4-bromo-1-methyl-SCHEMBL1948248SCHEMBL6021167ALBB-004428SBB019150STK503166AKOS000320620

Datenbank-Bezeichner

CAS: 15803-02-8
PubChem CID: 167433
DTXSID: DTXSID40166351
EC Number: 605-126-5
Nikkaji: J1.658.515G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 17,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 7
Formalladung: 0
Komplexität: 66,7

Physikochemische Eigenschaften

Siedepunkt: 185 · 185-188°C
Dichte: 1.558 · 1.558
Brechungsindex: 20 · n20/D 1.531
Flammpunkt: 93 °C · 93°C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
pka: 0.21 · 0.21±0.10(Predicted)
Farbe: Colorless to pale yellow
InChI: InChI=1S/C4H5BrN2/c1-7-3-4(5)2-6-7/h2-3H,1H3
InChIKey: IXJSDKIJPVSPKF-UHFFFAOYSA-N
SMILES: N1(C)C=C(Br)C=N1
CAS Datenbank: 15803 · 15803-02-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.2% (1 of 46) of reports.

Danger

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)

Sicherheitsdaten

wgk: 3
ridadr: UN1760
hs_code: 29331990
risk_code: 37/38-41
hazard_code: Xi
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Bromo-1-methylpyrazole is a colourless or light yellow liquid at room temperature and pressure. It can be used as an intermediate in organic synthesis. It has good solubility in common organic solvents such as ethyl acetate, dichloromethane, dimethyl sulfoxide, and N, N-dimethylformamide but poor solubility in water.