4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid

HCID 536013

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Grundinformationen

CAS: 84547-86-4
Standard-SMILES: Cn1cc(Br)c(C(=O)O)n1
InChIKey: LEEPGDCCHVRYHK-UHFFFAOYSA-N
Summenformel: C5H5BrN2O2
Durchschnittliche Molmasse: 205,01 g/mol
Monoisotopische Masse: 203,95344

Namen und Bezeichner

Bevorzugter Name: 4-bromo-1-methyl-1H-pyrazole-3-carboxylic acid
IUPAC: 4-bromo-1-methylpyrazole-3-carboxylic acid
Englischer Name: 4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid
Summenformel: C5H5BrN2O2
Molmasse: 205.01

Namen und Synonyme

4-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid84547-86-4DTXSID90336744RefChem:290508DTXCID80287832673-163-44-bromo-1-methylpyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 4-bromo-1-methyl-MFCD004639884-bromo-1-methyl-pyrazole-3-carboxylic acidHMS1375E12STK315906

Weitere Namen anzeigen

AKOS B000146TIMTEC-BB SBB000441RARECHEM AL BE 1005ART-CHEM-BB B000146

CS-W000417FS-13814-Bromo-1-methyl-1H-pyrazole-3-carboxylic acid #4-bromo-1-methyl-1H-pyrazole-3-carboxylicacidChemDiv2_002212SCHEMBL1357926ALBB-004712SBB000441

Datenbank-Bezeichner

CAS: 84547-86-4
PubChem CID: 536013
DTXSID: DTXSID90336744
EC Number: 673-163-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 153

Physikochemische Eigenschaften

Schmelzpunkt: 211 · 211-213℃
Siedepunkt: 347.4 · 347.4±27.0 °C(Predicted)
Dichte: 1.93 · 1.93
storage temp.: 2 · 2-8°C
pka: 2.7 · 2.70±0.10(Predicted)
CAS Datenbank: 84547 · 84547-86-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): 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 (50%): 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 2 reports by companies from 2 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.