5-Benzimidazolecarboxylic acid

HCID 459456CAS 15788-16-6

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc2nc[nH]c2c1
InChIKey: COYPLDIXZODDDL-UHFFFAOYSA-N
Summenformel: C8H6N2O2
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,04292743

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 5-Benzimidazolecarboxylic acid
IUPAC: 3H-benzimidazole-5-carboxylic acid
Englischer Name: 1H-Benzimidazole-5-carboxylic acid
Summenformel: C8H6N2O2
Molmasse: 162.15

Namen und Synonyme

5-Benzimidazolecarboxylic acid5-Benzimidazole carboxylic acidRefChem:43796215788-16-61H-Benzimidazole-5-carboxylic acid1H-benzo[d]imidazole-5-carboxylic acid1H-benzimidazole-6-carboxylic acidBenzimidazole-5-carboxylic acid3H-benzimidazole-5-carboxylic acidMFCD000115553H-benzo[d]imidazole-5-carboxylic acid1H-1,3-Benzodiazole-5-Carboxylic Acid

Weitere Namen anzeigen

1H-Benzo[d]iMidazole-6-carboxylic acid5-BenziMidazolecarboxylic Acid , 97.0%(T)AURORA 9842AKOS BBS-00000435BenziMidazole-5-acidOTAVA-BB BB70142116305-CARBOXYBENZIMIDAZOLE4-caboxylic benzimidazole

1H-1,3-benzodiazole-6-carboxylic acid1H-Benzimadazole-5-carboxylic acidSCHEMBL59461H-BENZOIMIDAZOLE-6-CARBOXYLIC ACIDCHEMBL1774061COYPLDIXZODDDL-UHFFFAOYSA-3H-benzoimidazole-5-carboxylic acid3H-benzo[d]imidazole-5-carboxylicacid

Datenbank-Bezeichner

CAS: 15788-16-6
PubChem CID: 459456
DTXSID: DTXSID70332648
ChEMBL: CHEMBL1774061
EC Number: 605-112-9
Nikkaji: J266.784C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 66 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 288.82 °C · 288.82°C (rough estimate)
Dichte: 1.3264 · 1.3264 (rough estimate)
Brechungsindex: 1.577 · 1.5770 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: Powder
pka: 3.1 · 3.10±0.30(Predicted)
Farbe: Green-gray to gray-brown
BRN: 5686 · 5686
InChI: InChI=1S/C8H6N2O2/c11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-4H,(H,9,10)(H,11,12)
InChIKey: COYPLDIXZODDDL-UHFFFAOYSA-N
SMILES: C1NC2=CC(C(O)=O)=CC=C2N=1
CAS Datenbank: 15788 · 15788-16-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.