2-Pyrazolylbenzoic acid

HCID 4738383

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Grundinformationen

CAS: 55317-53-8
Standard-SMILES: O=C(O)c1ccccc1-n1cccn1
InChIKey: MHACZVWKWUMHRR-UHFFFAOYSA-N
Summenformel: C10H8N2O2
Durchschnittliche Molmasse: 188,18 g/mol
Monoisotopische Masse: 188,0585775

Namen und Bezeichner

Bevorzugter Name: 2-Pyrazolylbenzoic acid
IUPAC: 2-pyrazol-1-ylbenzoic acid
Englischer Name: 2-(1H-Pyrazol-1-yl)benzoic acid
Summenformel: C10H8N2O2
Molmasse: 188.18

Namen und Synonyme

2-pyrazolylbenzoic acidRefChem:2499502-(1H-pyrazol-1-yl)benzoic acid55317-53-82-pyrazol-1-ylbenzoic Acid2-(1-pyrazolyl)benzoic acidMFCD030861842-(pyrazol-1-yl)benzoic acidBENZOIC ACID, 2-(1H-PYRAZOL-1-YL)-2-PYRAZOL-1-YL-BENZOIC ACID2-(1-Pyrazolyl)benzoicAcidSCHEMBL1339393

Weitere Namen anzeigen

CC 24401CHEMBRDG-BB 44009502-(1H-Pyrazol-1-yl)benzoic acid 97%2-(1H-Pyrazol-1-yl)benzoic acid ,97%2-(1H-Pyrazol-1-yl)benzoic acid hydrochloride

CHEMBL4550663DTXSID20406202MHACZVWKWUMHRR-UHFFFAOYSA-NALBB-009316SBB046402AKOS000182156AB13118AC-2823

Datenbank-Bezeichner

CAS: 55317-53-8
PubChem CID: 4738383
DTXSID: DTXSID20406202
ChEMBL: CHEMBL4550663
EC Number: 630-139-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 55,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 190 °C · 190 °C
Siedepunkt: 365.1 · 365.1±25.0 °C(Predicted)
Dichte: 1.28 · 1.28±0.1 g/cm3(Predicted)
pka: 3.43 · 3.43±0.36(Predicted)
Aggregatzustand: solid
Farbe: Cream

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): 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.