Methyl 4-(1H-imidazol-1-yl)benzoate

HCID 2766374

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Grundinformationen

CAS: 101184-08-1
Standard-SMILES: COC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: KUBBZTZQWIGHFH-UHFFFAOYSA-N
Summenformel: C11H10N2O2
Durchschnittliche Molmasse: 202,21 g/mol
Monoisotopische Masse: 202,07422757

Namen und Bezeichner

Bevorzugter Name: Methyl 4-(1H-imidazol-1-yl)benzoate
IUPAC: methyl 4-imidazol-1-ylbenzoate
Englischer Name: METHYL 4-(1H-IMIDAZOL-1-YL)BENZENECARBOXYLATE
Summenformel: C11H10N2O2
Molmasse: 202.21

Namen und Synonyme

Methyl 4-(1H-imidazol-1-yl)benzoate101184-08-1DTXSID00377582RefChem:355316DTXCID00328610621-996-9methyl 4-(1H-imidazol-1-yl)benzenecarboxylatemethyl 4-imidazol-1-ylbenzoateMFCD001270801-(4-Methoxycarbonylphenyl)-1H-imidazoleBenzoic acid, 4-(1H-imidazol-1-yl)-, methyl esterMLS000694657

Weitere Namen anzeigen

DK7442Methyl 4-(1H<RARECHEM AL BF 0793Methyl 4-(1H-imidazol-1-yl)METHYL 4-(1 H-IMIDAZOL-1-YL)BENZOATE4-(Imidazol-1-yl)benzoicacidmethylesterMethyl 4-(1H-imidazol-1-yl)benzoate 99%Methyl 4-(1H-iMidazol-1-yl)benzoate,99%Methyl 4-(imidazol-1-yl)benzoate, GC 99%

Methyl 4-(1-Imidazolyl)benzoateHMS1364K01HMS2593K21AKOS005069465SMR000332960Methyl 4-(1H-imidazol-1-yl)benzoate, 99%AMY29165Bionet2_000221

Datenbank-Bezeichner

CAS: 101184-08-1
PubChem CID: 2766374
DTXSID: DTXSID00377582
ChEMBL: CHEMBL1599092
EC Number: 621-996-9
Nikkaji: J1.982.863H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 44,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 124 · 124-127 °C (lit.)
Siedepunkt: 354.7 · 354.7±25.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 5.06 · 5.06±0.10(Predicted)
InChI: InChI=1S/C11H10N2O2/c1-15-11(14)9-2-4-10(5-3-9)13-7-6-12-8-13/h2-8H,1H3
InChIKey: KUBBZTZQWIGHFH-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(N2C=NC=C2)C=C1

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 39 reports by companies from 2 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.