N-Benzyl-2-chloroacetamide

HCID 96233CAS 2564-06-9

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Grundinformationen

Standard-SMILES: O=C(CCl)NCc1ccccc1
InChIKey: SRAXAXHQMCQHSH-UHFFFAOYSA-N
Summenformel: C9H10ClNO
Durchschnittliche Molmasse: 183,63 g/mol
Monoisotopische Masse: 183,04509162

Namen und Bezeichner

Bevorzugter Name: N-Benzyl-2-chloroacetamide
IUPAC: N-benzyl-2-chloroacetamide
Englischer Name: N-Benzyl-2-chloroacetamide
Summenformel: C9H10ClNO
Molmasse: 183.63

Namen und Synonyme

N-Benzyl-2-chloroacetamide2564-06-9N-BenzylchloroacetamideN-ChloroacetylbenzylamineN1-Benzyl-2-chloroacetamideCCRIS 1828NSC 60743BRN 2091813AI3-23530DTXSID901803254-12-00-02230 (Beilstein Handbook Reference)RefChem:162933

Weitere Namen anzeigen

NSC60743AKOS B029210ZINC00028344A2573/0109715531995_ALDRICHEnamine_005418

DTXCID00102816813-125-8SRAXAXHQMCQHSH-UHFFFAOYSA-N2-Chloro-N-benzylacetamideAcetamide, 2-chloro-N-(phenylmethyl)-2-Chloro-N-(phenylmethyl)acetamideMFCD00084929N-(Chloroacetyl)benzylamine

Datenbank-Bezeichner

CAS: 2564-06-9
PubChem CID: 96233
DTXSID: DTXSID90180325
ChEMBL: CHEMBL3244845
UNII: M5UFZ99J55
EC Number: 813-125-8
Nikkaji: J443.955D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 143

Physikochemische Eigenschaften

Schmelzpunkt: 93 · 93-96 °C (lit.)
Siedepunkt: 367.5 · 367.5±35.0 °C(Predicted)
Dichte: 1.1661 g/cm3 · 1.1661 g/cm3
storage temp.: 2 · Storage temp. 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 14.25 · 14.25±0.46(Predicted)
Farbe: Pale Beige
InChI: 1S/C9H10ClNO/c10-6-9(12)11-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
InChIKey: SRAXAXHQMCQHSH-UHFFFAOYSA-N
SMILES: ClCC(=O)NCc1ccccc1
CAS Datenbank: 2564 · 2564-06-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

wgk: 3
hs_code: 2924297099
RTECS-Nr.: AB4546570
hazard_code: Xi
hazard_class: IRRITANT
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Chloro-N-benzylacetamide may be used in the preparation of: 2-[4-(Aryl substituted) piperazin-1-yl]-N-benzylacetamides by reacting with corresponding arylpiperazines.N-Methylacetamide and N-benzylacetamide by reacting with di-tert-butyl 1,4,7-triazacyclononane-1,4-diacetate.bis[N-Benzyl-2-(quinolin-8-yl-oxy)acetamide] monohydrate by reacting with 8-hydroxyquinoline.N-Benzyl-2-(1H-imidazol-1-yl)acetamide by reacting with imidazole.