tert-Butyl-(4-aminophenyl)carbamat

tert-Butyl (4-aminophenyl)carbamate

HCID 688611CAS 71026-66-9

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Grundinformationen

Standard-SMILES: CC(C)(C)OC(=O)Nc1ccc(N)cc1
InChIKey: WIVYTYZCVWHWSH-UHFFFAOYSA-N
Summenformel: C11H16N2O2
Durchschnittliche Molmasse: 208,26 g/mol
Monoisotopische Masse: 208,12117775

Namen und Bezeichner

Bevorzugter Name: tert-Butyl (4-aminophenyl)carbamate
IUPAC: tert-butyl N-(4-aminophenyl)carbamate
Lokaler Name: tert-Butyl-(4-aminophenyl)carbamat
Englischer Name: 4-(tert-Butoxycarbonylamino)aniline
Summenformel: C11H16N2O2
Molmasse: 208.26

Namen und Synonyme

71026-66-9tert-Butyl (4-aminophenyl)carbamateEINECS 275-132-7DTXSID90991332RefChem:188180DTXCID201418416275-132-7N-Boc-p-phenylenediamine4-(tert-Butoxycarbonylamino)anilinetert-butyl N-(4-aminophenyl)carbamatetert-butyl 4-aminophenylcarbamateN-Boc-1,4-phenylenediamine

Weitere Namen anzeigen

BOC-1,4-PHENYLENEDIAMINEN-BOC-p-phenylenediamine,97%TERT-BUTYL-4-AMINOPHENYLCARBAMATEert-Butyl (4-aminophenyl)carbamate

MFCD00043022N-BOC-1,4-PHENYLENE DIAMINE4-(T-BUTYLOXYCARBONYLAMINO)ANILINEN-Boc-benzene-1,4-diamine(4-AMINO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER4-(Boc-amino)anilineCARBAMIC ACID, (4-AMINOPHENYL)-, 1,1-DIMETHYLETHYL ESTERCarbamic acid, N-(4-aminophenyl)-, 1,1-dimethylethyl ester

Datenbank-Bezeichner

CAS: 71026-66-9
PubChem CID: 688611
DTXSID: DTXSID90991332
EC Number: 275-132-7
Nikkaji: J308.686K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 64,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 215

Physikochemische Eigenschaften

Schmelzpunkt: 113 · 113-115 °C
Siedepunkt: 295.4 · 295.4±23.0 °C(Predicted)
Dichte: 1.152 · 1.152±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 13.49 · 13.49±0.70(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 2969618 · 2969618
InChI: InChI=1S/C11H16N2O2/c1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9/h4-7H,12H2,1-3H3,(H,13,14)
InChIKey: WIVYTYZCVWHWSH-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)NC1=CC=C(N)C=C1
CAS Datenbank: 71026 · 71026-66-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (83.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 6 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 (83.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3077 9/PG 3
hs_code: 29242990
risk_code: 22-43-50/53
hazard_code: Xn,N
safety_code: 36/37-60-61
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenN-Boc-p-phenylenediamine can be used as:A reactant to prepare perylene monoimide-based dyes for dye-sensitized solar cell applications.A starting material to synthesize covalent organic frameworks, which are used as proton exchange membranes for hydrogen fuel cell applications.A reactant in the synthesis of bestatin derived hydroxamic acids as potent pan-HDAC inhibitors.