2-Benzimidazolecarboxylic acid

HCID 233240CAS 2849-93-6

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Grundinformationen

Standard-SMILES: O=C(O)c1nc2ccccc2[nH]1
InChIKey: RHXSYTACTOMVLJ-UHFFFAOYSA-N
Summenformel: C8H6N2O2
Durchschnittliche Molmasse: 162,15 g/mol
Monoisotopische Masse: 162,04292743

Überblick

1H-benzimidazole-2-carboxylic acid is a benzimidazolecarboxylic acid.

Namen und Bezeichner

Bevorzugter Name: 2-Benzimidazolecarboxylic acid
IUPAC: 1H-benzimidazole-2-carboxylic acid
Englischer Name: 2-Benzimidazolecarboxylic acid
Summenformel: C8H6N2O2
Molmasse: 162.15

Namen und Synonyme

1H-Benzimidazole-2-carboxylic acid2849-93-62-Benzimidazolecarboxylic acid1H-1,3-benzodiazole-2-carboxylic acid2-Carboxybenzimidazole1H-BENOXIMIDAZOLE-2-CARBOXYLIC ACIDDTXSID50283447NSC-31597NSC-68183CHEBI:46117BENZO(D)IMIDAZOLE-2-CARBOXYLIC ACIDRefChem:465530

Weitere Namen anzeigen

TRMVITAS-BB TBB000613CHEMBRDG-BB 44002912-Carboxy-1H-benzimidazole1H-benzimidazole-2-formic acid

DTXCID30234598674-586-71H-benzo[d]imidazole-2-carboxylic acidBenzimidazole-2-carboxylic acidBenzoimidazole-2-carboxylic acidMFCD00721565fuberidazole TP1H-Benzimidazole-2-carboxylicacid

Datenbank-Bezeichner

CAS: 2849-93-6
PubChem CID: 233240
DTXSID: DTXSID50283447
ChEBI: CHEBI:46117
UNII: C59S3E32RV
EC Number: 674-586-7
Nikkaji: J739.871I

Eigenschaften

Berechnete Struktureigenschaften

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

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physikochemische Eigenschaften

Schmelzpunkt: 176 · 176-180°C
Siedepunkt: 444 · 444.0±28.0 °C(Predicted)
Dichte: 1.506 · 1.506±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: powder
pka: 1.44 · 1.44±0.30(Predicted)
Farbe: Faint yellow
InChI: 1S/C8H6N2O2/c11-8(12)7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)(H,11,12)
InChIKey: RHXSYTACTOMVLJ-UHFFFAOYSA-N
SMILES: OC(=O)c1nc2ccccc2[nH]1
CAS Datenbank: 2849 · 2849-93-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.