5-(Hydroxymethyl)-1H-benzimidazole

HCID 13505556CAS 106429-29-2

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Grundinformationen

Standard-SMILES: OCc1ccc2nc[nH]c2c1
InChIKey: ITPDIGZAMXKBCF-UHFFFAOYSA-N
Summenformel: C8H8N2O
Durchschnittliche Molmasse: 148,16 g/mol
Monoisotopische Masse: 148,06366288

Überblick

1H-benzimidazol-5-ylmethanol is a member of benzimidazoles.

Namen und Bezeichner

Bevorzugter Name: 5-(Hydroxymethyl)-1H-benzimidazole
IUPAC: 3H-benzimidazol-5-ylmethanol
Englischer Name: 1H-Benzimidazol-5-ylmethanol
Summenformel: C8H8N2O
Molmasse: 148.16

Namen und Synonyme

5-(Hydroxymethyl)-1H-benzimidazoleRefChem:531285640-744-9106429-29-21H-benzimidazol-5-ylmethanol3H-benzimidazol-5-ylmethanol(1H-benzo[d]imidazol-5-yl)methanolMFCD08690267(1H-1,3-benzodiazol-5-yl)methanol1H-Benzimidazole-5-methanolbenzimidazole-5-methanol5-hydroxymethylbenzimidazole

Weitere Namen anzeigen

1H-Benzimidazole-6-methanol1H-Benzimidazole-5-methanol(9CI)5-(HYDROXYMETHYL)-1H-BENZIMIDAZOLE 975-(Hydroxymethyl)-1H-benzimidazole 97%

A1ED45-hydroxymethyl benzimidazolebenzimidazol-5-ylmethan-1-ol1H-benzimidazol-6-yl methanolorb3030616SCHEMBL1254936SCHEMBL3154557SCHEMBL6600649

Datenbank-Bezeichner

CAS: 106429-29-2
PubChem CID: 13505556
DTXSID: DTXSID00542495
ChEBI: CHEBI:194814
EC Number: 640-744-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 48,9 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 140

Physikochemische Eigenschaften

Schmelzpunkt: 128.5 · 128.5-131
Siedepunkt: 469.5 · 469.5±20.0 °C(Predicted)
Dichte: 1.36 · 1.360±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, protect from light
pka: 12.48 · 12.48±0.10(Predicted)
Aggregatzustand: solid
InChI: 1S/C8H8N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-3,5,11H,4H2,(H,9,10)
InChIKey: ITPDIGZAMXKBCF-UHFFFAOYSA-N
SMILES: OCc1ccc2[nH]cnc2c1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, 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.