1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepane

HCID 735734CAS 231953-40-5

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Grundinformationen

Standard-SMILES: FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
InChIKey: PKKLERQDFWUWNM-UHFFFAOYSA-N
Summenformel: C11H13ClF3N3
Durchschnittliche Molmasse: 279,69 g/mol
Monoisotopische Masse: 279,0750096

Namen und Bezeichner

Bevorzugter Name: 1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepane
IUPAC: 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
Englischer Name: 1-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane
Summenformel: C11H13ClF3N3
Molmasse: 279.69

Namen und Synonyme

231953-40-51-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane1-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-1,4-diazepaneDTXSID00352814RefChem:1054147DTXCID703038781-[3-Chloro-5-(Trifluoromethyl)-2-Pyridyl]-1,4-DiazepaneC11H13ClF3N3MFCD002388561H-1,4-Diazepine, 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hexahydro-1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]-1,4-diazepane1-[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

Weitere Namen anzeigen

TOSLAB 803433BUTTPARK 33\06-201-(3-Chloro-5-trifluoromethyl-2-pyridyl)homopiperazine1-3-Chloro-5-(trifluoromethyl)pyridin-2-ylü-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazine97%

1-[3-Chloro-5-(trifluoromethyl)-pyridin-2-yl]-1,4-diazepane1-[3-Chloro-5-(trifluoromethyl)pyrid-2-yl]homopiperazineorb3030224SCHEMBL2009112CHEMBL5641809SCHEMBL302234091-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]homopiperazineFr14171

Datenbank-Bezeichner

CAS: 231953-40-5
PubChem CID: 735734
DTXSID: DTXSID00352814
ChEMBL: CHEMBL5641809
EC Number: 679-169-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,5
Polarare Oberfläche (TPSA): 28,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 275

Physikochemische Eigenschaften

Schmelzpunkt: 128 °C · 128°C
Siedepunkt: 128 °C · 128°C
Dichte: 1.306 · 1.306±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: liquid
pka: 10.02 · 10.02±0.20(Predicted)
Farbe: Yellow/ pale brown
InChI: 1S/C11H13ClF3N3/c12-9-6-8(11(13,14)15)7-17-10(9)18-4-1-2-16-3-5-18/h6-7,16H,1-5H2
InChIKey: PKKLERQDFWUWNM-UHFFFAOYSA-N
SMILES: FC(F)(F)c1cnc(N2CCCNCC2)c(Cl)c1
CAS Datenbank: 231953 · 231953-40-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]；H314 (80%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (20%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2940000080
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 26-36/37/39-45
hazard_class: 8
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral