2-Chlor-N-methylacetamid

2-chloro-N-methylacetamide

HCID 66773CAS 96-30-0

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Grundinformationen

Standard-SMILES: CNC(=O)CCl
InChIKey: HOZLOOPIXHWKCI-UHFFFAOYSA-N
Summenformel: C3H6ClNO
Durchschnittliche Molmasse: 107,54 g/mol
Monoisotopische Masse: 107,01379149

Namen und Bezeichner

Bevorzugter Name: 2-chloro-N-methylacetamide
IUPAC: 2-chloro-N-methylacetamide
Lokaler Name: 2-Chlor-N-methylacetamid
Englischer Name: 2-Chloro-N-methylacetamide
Summenformel: C3H6ClNO
Molmasse: 107.54

Namen und Synonyme

2-Chloro-N-methylacetamideN-Methyl-2-chloroacetamideN-MethylchloroacetamideAcetamide, 2-chloro-N-methyl-USAF DO-35alpha-Chloro-N-methylacetamide.alpha.-Chloro-N-methylacetamideNSC 1725EINECS 202-497-1BRN 1740634UNII-2WW385P414NSC-1725

Weitere Namen anzeigen

chloroacetylmethylamideusafdo-35WLN: G1VM1OTAVA-BB BB70204100712-chloro-n-methyl-acetamid

2WW385P414DTXSID602420654-04-00-00179 (Beilstein Handbook Reference)RefChem:86431DTXCID60164556202-497-1HOZLOOPIXHWKCI-UHFFFAOYSA-N96-30-0

Datenbank-Bezeichner

CAS: 96-30-0
PubChem CID: 66773
DTXSID: DTXSID60242065
ChEMBL: CHEMBL3352950
UNII: 2WW385P414
EC Number: 202-497-1
Nikkaji: J54.062E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 6
Formalladung: 0
Komplexität: 54,8

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesCrystal structure

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-40°C
Siedepunkt: 112 · 112-115°C 20mm
Dichte: 1.127 · 1.127±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 14.38 · 14.38±0.46(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)
InChIKey: HOZLOOPIXHWKCI-UHFFFAOYSA-N
SMILES: C(NC)(=O)CCl
CAS Datenbank: 96 · 96-30-0(CAS DataBase Reference)
NIST chemische Informationen: ClCON(CH3)2(96-30-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (78%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationAcetamide, 2-chloro-N-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (78%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29241990
RTECS-Nr.: AB5775000
risk_code: 36/37/38-43-22
safety_code: 26-36/37/39-36/37-24
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Chloro-N-methylacetamide is an intermediate used to prepare piperidinylamino pyrrolopyrimidines as selective Janus kinase inhibitors for the treatment of autoimmune diseases and organ transplant rejection.