2-methyl-1H-benzimidazole-5-carboxylic acid

HCID 1132609

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Grundinformationen

CAS: 709-19-3
Standard-SMILES: Cc1nc2ccc(C(=O)O)cc2[nH]1
InChIKey: GZHWABCBKGMLIE-UHFFFAOYSA-N
Summenformel: C9H8N2O2
Durchschnittliche Molmasse: 176,175 g/mol
Monoisotopische Masse: 176,0585775

Namen und Bezeichner

Bevorzugter Name: 2-methyl-1H-benzimidazole-5-carboxylic acid
IUPAC: 2-Methyl-1H-benzimidazole-6-carboxylic acid
Englischer Name: 2-Methylbenzimidazole-5-carboxylic acid
Summenformel: C9H8N2O2
Molmasse: 176.17

Namen und Synonyme

2-methyl-1H-benzo[d]imidazole-6-carboxylic acid-1h-benzimidazoLBUTTPARK 81\09-95ZERENEX E/6026524TIMTEC-BB SBB0054502-METHYLBENZIMIDAZOLE-6-CARBOXYLIC ACID2-METHYLBENZIMIDAZOLE-5-CARBOXYLIC ACID2-methyl-1H-benzimidazole-6-carboxylate2-Methyl-5-benzimidazolecarboxylic acid.2-Methyl-3H-benzimidazole-5-carboxylic acid

Datenbank-Bezeichner

CAS: 709-19-3
PubChem CID: 1132609
DTXSID: DTXSID30360609
ChEMBL: CHEMBL482642
ChEBI: CHEBI:228515
EC Number: 640-758-5
Nikkaji: J2.218.906I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 66 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 220

Physikochemische Eigenschaften

Schmelzpunkt: 301 · 301-302 °C(Solv: water (7732-18-5))
Siedepunkt: 307.77 °C · 307.77°C (rough estimate)
Dichte: 1.2662 · 1.2662 (rough estimate)
Brechungsindex: 1.557 · 1.5570 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder
pka: 3.13 · 3.13±0.30(Predicted)
Farbe: Off-white or light gray to lilac
CAS Datenbank: 709 · 709-19-3(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 43 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.