4-(1H-Pyrrol-1-yl)benzoic acid

HCID 2737256CAS 22106-33-8

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(-n2cccc2)cc1
InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N
Summenformel: C11H9NO2
Durchschnittliche Molmasse: 187,19 g/mol
Monoisotopische Masse: 187,06332853

Namen und Bezeichner

Bevorzugter Name: 4-(1H-Pyrrol-1-yl)benzoic acid
IUPAC: 4-pyrrol-1-ylbenzoic acid
Englischer Name: 4-(1H-PYRROL-1-YL)BENZOIC ACID
Summenformel: C11H9NO2
Molmasse: 187.19

Namen und Synonyme

4-(1H-Pyrrol-1-yl)benzoic acid22106-33-8DTXSID00371949RefChem:510560DTXCID10322982626-548-64-pyrrol-1-ylbenzoic acid4-(1-PYRROLYL)BENZOIC ACIDMFCD00082569Benzoic acid, 4-(1H-pyrrol-1-yl)-4-(1H-PYRROL-1-YL)BENZOICACID4-pyrrol-1-yl-benzoic acid

Weitere Namen anzeigen

BUTTPARK 98\12-834-(1H-Pyrrol-1-yl)RARECHEM AL BO 0737TIMTEC-BB SBB003691OTAVA-BB BB70204101544-(1-PYRROLO)BENZOIC ACID4-(1-Pyrrolyl)benzoicacid,99%

F3284-8102Maybridge1_0080671-(4-carcoxyphenyl)pyrroleN-(4-Carboxy)phenylpyrrolep-(1-pyrrolyl)benzoic acidOprea1_671922SCHEMBL217623CHEMBL262601

Datenbank-Bezeichner

CAS: 22106-33-8
PubChem CID: 2737256
DTXSID: DTXSID00371949
ChEMBL: CHEMBL262601
EC Number: 626-548-6
Nikkaji: J817.214E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 42,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 203

Physikochemische Eigenschaften

Schmelzpunkt: 286 · 286-289 °C (lit.)
Siedepunkt: 355.5 · 355.5±25.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 3.83 · 3.83±0.10(Predicted)
Farbe: white
InChI: 1S/C11H9NO2/c13-11(14)9-3-5-10(6-4-9)12-7-1-2-8-12/h1-8H,(H,13,14)
InChIKey: NLSIIPKSANRIGS-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cc1)-n2cccc2
CAS Datenbank: 22106 · 22106-33-8(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 44 reports by companies from 4 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.