methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate

HCID 10352553

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Grundinformationen

CAS: 106429-57-6
Standard-SMILES: COC(=O)c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: KZBROPAHLBJQQC-UHFFFAOYSA-N
Summenformel: C9H8N2O3
Durchschnittliche Molmasse: 192,17 g/mol
Monoisotopische Masse: 192,05349212

Namen und Bezeichner

Bevorzugter Name: methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylate
IUPAC: methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylate
Englischer Name: 5-CARBOXYBENZIMIDAZOLONE METHYL ESTER
Summenformel: C9H8N2O3
Molmasse: 192.17

Namen und Synonyme

methyl 2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylateRefChem:814580867-387-3106429-57-6Methyl 2-oxo-2,3-dihydro-1H-benzo[d]imidazole-5-carboxylatemethyl 2-oxo-2,3-dihydro-1H-1,3-benzimidazole-5-carboxylateMFCD08457979methyl 2-oxo-1,3-dihydrobenzimidazole-5-carboxylatemethyl 2-hydroxy-3H-benzo[d]imidazole-5-carboxylate1H-Benzimidazole-5-carboxylic acid, 2,3-dihydro-2-oxo-, methyl estermethyl 2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxylateDTXSID60438522

Weitere Namen anzeigen

2-Oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid methyl ester5- CARBOXYBENZIMIDAZOLONE5-CARBOXYBENZIMIDAZOLONE METHYL ESTERmethyl 2-hydroxy-1H-benzo[d]imidazole-5-carboxylateMethyl 2,3-dihydro-2-oxo-1H-benzimidazole-5-carboxylate

Methyl 2-Oxo-2,3-dihydrobenzimidazole-5-carboxylateCCG-339693methyl 2-oxo-2,3-dihydro-1h-benzimidazole-5-carboxylateBP-20127CS-0054307EN300-961632-oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid methyl esterMethyl 2-hydroxy-1H-benzimidazole-5-carboxylate

Datenbank-Bezeichner

CAS: 106429-57-6
PubChem CID: 10352553
DTXSID: DTXSID60438522
EC Number: 867-387-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 67,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 267

Physikochemische Eigenschaften

Schmelzpunkt: 312 · 312-313°
Siedepunkt: 221.2 · 221.2±19.0 °C(Predicted)
Dichte: 1.325 · 1.325±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 11.54 · 11.54±0.30(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.