1H-Pyrrol-1-ylacetic acid

HCID 242027CAS 19167-98-7

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Grundinformationen

Standard-SMILES: O=C(O)Cn1cccc1
InChIKey: CHRZYRWWZQCZBV-UHFFFAOYSA-N
Summenformel: C6H7NO2
Durchschnittliche Molmasse: 125,13 g/mol
Monoisotopische Masse: 125,04767847

Namen und Bezeichner

Bevorzugter Name: 1H-Pyrrol-1-ylacetic acid
IUPAC: 2-pyrrol-1-ylacetic acid
Englischer Name: 2-pyrrol-1-ylacetic acid
Summenformel: C6H7NO2
Molmasse: 125.13

Namen und Synonyme

1H-pyrrol-1-ylacetic acidRefChem:439158835-836-219167-98-71h-pyrrole-1-acetic acid2-(1H-pyrrol-1-yl)acetic acid2-pyrrol-1-ylacetic acid2-(1-pyrrolyl)acetic acidMFCD00955795Pyrrole-1-acetic acid2-pyrrol-1-ylethanoic acidNSC-50134

Weitere Namen anzeigen

1H-pyrrol-1-ylacetic acid(SALTDATA: FREE)

Pyrrol-1-yl-acetic acidN-azolylacetic acidNSC501342-pyrrolylacetic acid(1-Pyrryl)acetic Acid(1-pyrryl) acetic acidPYRROLE-1-ACETICACIDSCHEMBL463115

Datenbank-Bezeichner

CAS: 19167-98-7
PubChem CID: 242027
DTXSID: DTXSID50287288
UNII: QV5TE365X8
EC Number: 835-836-2
Nikkaji: J2.333.124A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 42,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 108

Physikochemische Eigenschaften

Schmelzpunkt: 91.5 °C · 91.5 °C
Siedepunkt: 271.4 · 271.4±23.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.74 · 2.74±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.