N1-(tert-Butoxycarbonyl)-4-fluoro-1,2-phenylenediamine

HCID 24688763

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Grundinformationen

CAS: 579474-47-8
Standard-SMILES: CC(C)(C)OC(=O)Nc1ccc(F)cc1N
InChIKey: IBKSOWUYKOORFF-UHFFFAOYSA-N
Summenformel: C11H15FN2O2
Durchschnittliche Molmasse: 226,25 g/mol
Monoisotopische Masse: 226,11175589

Namen und Bezeichner

Bevorzugter Name: N1-(tert-Butoxycarbonyl)-4-fluoro-1,2-phenylenediamine
IUPAC: tert-butyl N-(2-amino-4-fluorophenyl)carbamate
Englischer Name: (2-AMINO-4-FLUORO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER
Summenformel: C11H15FN2O2
Molmasse: 226.25

Namen und Synonyme

N1-(tert-Butoxycarbonyl)-4-fluoro-1,2-phenylenediamineRefChem:831425810-923-8579474-47-8tert-Butyl 2-Amino-4-fluorophenylcarbamatetert-Butyl (2-amino-4-fluorophenyl)carbamatetert-butyl N-(2-amino-4-fluorophenyl)carbamate(2-AMINO-4-FLUORO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTERMFCD09701246tert-Butyl N-(2-amino-4-fluoro-phenyl)carbamatetert-Butyl2-amino-4-fluorophenylcarbamateSCHEMBL197145

Weitere Namen anzeigen

Carbamic acid, N-(2-amino-4-fluorophenyl)-, 1,1-dimethylethyl ester

SCHEMBL29581478(2-AMINO-4-fluorophenyl)carbaMIC ACID TERT-BUTYL ESTERDTXSID00640708IBKSOWUYKOORFF-UHFFFAOYSA-NN1-Boc-4-fluorobenzene-1,2-diamineAKOS000163987GS-4127N1-Boc-4-fluoro-1,2-phenylenediamine

Datenbank-Bezeichner

CAS: 579474-47-8
PubChem CID: 24688763
DTXSID: DTXSID00640708
EC Number: 810-923-8

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 64,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 253

Physikochemische Eigenschaften

Schmelzpunkt: 135 to · 135.0 to 139.0 °C
Siedepunkt: 281 · 281.0±30.0 °C(Predicted)
Dichte: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly, Heated)
Aggregatzustand: powder to crystal
pka: 12.45 · 12.45±0.70(Predicted)
Farbe: White to Light yellow to Light orange

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 2 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.