1-(3-Chlorpropyl)-1,3-dihydro-2H-benzimidazol-2-on

1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one

HCID 1810419

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Grundinformationen

CAS: 62780-89-6
Standard-SMILES: O=c1[nH]c2ccccc2n1CCCCl
InChIKey: GUMPYDGUYXOYML-UHFFFAOYSA-N
Summenformel: C10H11ClN2O
Durchschnittliche Molmasse: 210,66 g/mol
Monoisotopische Masse: 210,05599065

Namen und Bezeichner

Bevorzugter Name: 1-(3-chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one
IUPAC: 3-(3-chloropropyl)-1H-benzimidazol-2-one
Lokaler Name: 1-(3-Chlorpropyl)-1,3-dihydro-2H-benzimidazol-2-on
Englischer Name: 1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one
Summenformel: C10H11ClN2O
Molmasse: 210.66

Namen und Synonyme

62780-89-61-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-oneEINECS 263-731-6DTXSID90211845RefChem:74319DTXCID20134336263-731-61-(3-Chloropropyl)-1H-benzo[d]imidazol-2(3H)-one3-(3-chloropropyl)-1H-benzimidazol-2-oneDomperidone Impurity 10MFCD000448961-(3-Chloropropyl)-1,3-Dihydro-2H-Benzimidazole-2-One

Weitere Namen anzeigen

balancemainlybromo1-(3-Chloropropyl)-1,3-dihydro-1H-benzimidazol-2-one1-(3-Chloropropyl)-1,3-dihydro-2H-benzimidazol-2-one, balance mainly bromo-derivative, ca. 90%ca90%Domperidone int1Domperidone (RC-2)TIMTEC-BB SBB003442Domperidone Impurity 9Domperidone Impurity 1Domperidone impurity G

1-(3-chloropropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-oneChemDiv2_000053HMS1369C093-(3-chloropropyl)-2,3-dihydro-1h-benzimidazole-2-oneEU-0066726EN300-176372H-Benzimidazol-2-one, 1-(3-chloropropyl)-1,3-dihydro-1-(3-Chloropropyl)-1,3-dihydrobenzimidazol-2-one (>85%)

Datenbank-Bezeichner

CAS: 62780-89-6
PubChem CID: 1810419
DTXSID: DTXSID90211845
EC Number: 263-731-6
Nikkaji: J307.132D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 32,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 222

Physikochemische Eigenschaften

Schmelzpunkt: 115 · 115-125 °C
Dichte: 1.2798 · 1.2798 (rough estimate)
Dampfdruck: 0.017 Pa · 0.017Pa at 25℃
Brechungsindex: 1.533 · 1.5330 (estimate)
storage temp.: -20 °C · -20°C Freezer
Löslichkeit: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
pka: 12.11 · 12.11±0.30(Predicted)
Aggregatzustand: Powder
Farbe: White to slightly beige
Wasserlöslichkeit: 210 mg/L · 210 mg/L (20 ºC)
InChI: InChI=1S/C10H11ClN2O/c11-6-3-7-13-9-5-2-1-4-8(9)12-10(13)14/h1-2,4-5H,3,6-7H2,(H,12,14)
InChIKey: GUMPYDGUYXOYML-UHFFFAOYSA-N
SMILES: C1(=O)N(CCCCl)C2=CC=CC=C2N1
LogP: 2.2 at · 2.2 at 20℃
CAS Datenbank: 62780 · 62780-89-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

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

P203, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 12-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17268

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29339980
risk_code: 22-41-37/38-25
hazard_code: Xn,T
safety_code: 38-28A-45-39-26
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Muta. 2Skin Sens. 1BSTOT RE 2

Chemie und Industrie

Anwendungen

Verwenden1-(3-Chloropropyl)-1,3-dihydrobenzimidazol-2-one is a benzimidazole derivative used in the preparation of neuroleptic and antiallergic agents.