4-(Difluoromethoxy)aniline

HCID 737363CAS 22236-10-8

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Grundinformationen

Standard-SMILES: Nc1ccc(OC(F)F)cc1
InChIKey: NDEZTSHWEPQVBX-UHFFFAOYSA-N
Summenformel: C7H7F2NO
Durchschnittliche Molmasse: 159,13 g/mol
Monoisotopische Masse: 159,04957028

Namen und Bezeichner

Bevorzugter Name: 4-(Difluoromethoxy)aniline
IUPAC: 4-(difluoromethoxy)aniline
Englischer Name: 4-(Difluoromethoxy)aniline
Summenformel: C7H7F2NO
Molmasse: 159.13

Namen und Synonyme

4-(Difluoromethoxy)aniline22236-10-8DTXSID30353233RefChem:515835DTXCID40304296625-478-34-difluoromethoxyaniline4-Difluoromethoxy-phenylamineMFCD00085005p-difluoromethoxyanilineBenzenamine, 4-(difluoromethoxy)-4-(difluoromethoxy)benzenamine

Weitere Namen anzeigen

AKOS B014415BUTTPARK 45\03-44AKOS BBS-00000568TIMTEC-BB SBB003981ART-CHEM-BB B014415Fluoro-4-methoxyanilinePantoprazole Impurity 254-(Difluoromethoxy)aniine

alpha,alpha-Difluoro-p-anisidineEN300-024364-(difluoromethoxy)phenylamine4-Amino-alpha,alpha-difluoroanisole1-Bromo-4-(difluoromethyloxy)benzene4-difluoromethoxy anilinep-(Difluoromethoxy)aniline4-(difluoromethoxy) aniline

Datenbank-Bezeichner

CAS: 22236-10-8
PubChem CID: 737363
DTXSID: DTXSID30353233
UNII: QV34ZKC53V
EC Number: 625-478-3

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 113

Physikochemische Eigenschaften

Siedepunkt: 231 °C · 231 °C (lit.)
Dichte: 1.283 g/mL · 1.283 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.505(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: clear liquid
pka: 4.15 · 4.15±0.10(Predicted)
Wichte: 1.283 · 1.283
Farbe: Light yellow to Amber to Dark green
BRN: 2804462 · 2804462
InChI: 1S/C7H7F2NO/c8-7(9)11-6-3-1-5(10)2-4-6/h1-4,7H,10H2
InChIKey: NDEZTSHWEPQVBX-UHFFFAOYSA-N
SMILES: Nc1ccc(OC(F)F)cc1
CAS Datenbank: 22236 · 22236-10-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (89.6%)

Sicherheitsdaten

wgk: 2
ridadr: UN 2811 6.1/PG 3
hs_code: 29222990
risk_code: 22-36/37/38-43
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36/37
hazard_class: 6.1
packing_group: Ⅲ
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

Verwenden4-(Difluoromethoxy)aniline serves as a starting material for the synthesis of BMS-665053, where it undergoes one-step oxidative bis-ortho-chlorination to construct aniline D[1].