2-(1H-pyrrol-1-yl)benzoic acid

HCID 728521CAS 10333-68-3

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Grundinformationen

Standard-SMILES: O=C(O)c1ccccc1-n1cccc1
InChIKey: GNWTWXOZRSBCOZ-UHFFFAOYSA-N
Summenformel: C11H9NO2
Durchschnittliche Molmasse: 187,19 g/mol
Monoisotopische Masse: 187,06332853

Namen und Bezeichner

Bevorzugter Name: 2-(1H-pyrrol-1-yl)benzoic acid
IUPAC: 2-pyrrol-1-ylbenzoic acid
Englischer Name: 1-(2-Carboxyphenyl)pyrrole
Summenformel: C11H9NO2
Molmasse: 187.19

Namen und Synonyme

2-(1H-pyrrol-1-yl)benzoic acid10333-68-3DTXSID40352515RefChem:83863DTXCID20303580630-227-62-pyrrol-1-ylbenzoic acid2-(1-Pyrrolyl)Benzoic Acid2-pyrrol-1-yl-benzoic acid1-(2-carboxyphenyl)pyrroleMFCD00051645F1924-0003

Weitere Namen anzeigen

BUTTPARK 75\04-14IFLAB-BB F1924-00032-(1-PYRROLO)BENZOIC ACID2-(1-Pyrrolyl)benzoicacid-(2-CARBOXYPHENYL)PYRROLE1-(2-Carboxyphenyl)-1H-pyrrole

2-pyrrolylbenzoic acid2-(Pyrrol-1-yl)benzoic acid60QCDS1_000389Maybridge1_0026771-(o-carboxyphenyl)pyrroleN-(2-Carboxyphenyl)pyrroleo-(1-pyrrolyl)benzoic acid

Datenbank-Bezeichner

CAS: 10333-68-3
PubChem CID: 728521
DTXSID: DTXSID40352515
ChEMBL: CHEMBL4227737
EC Number: 630-227-6
Nikkaji: J307.497H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 42,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 101 °C · 101 °C
Siedepunkt: 360 · 360.0±25.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
pka: 2.95 · 2.95±0.36(Predicted)
BRN: 1343920 · 1343920
CAS Datenbank: 10333 · 10333-68-3(CAS DataBase Reference)

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 8 reports by companies from 5 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.