4-Hexyloxyanilin

4-Hexyloxyaniline

HCID 38360

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Grundinformationen

CAS: 39905-57-2
Standard-SMILES: CCCCCCOc1ccc(N)cc1
InChIKey: DJRKHTCUXRGYEU-UHFFFAOYSA-N
Summenformel: C12H19NO
Durchschnittliche Molmasse: 193,28 g/mol
Monoisotopische Masse: 193,14666423

Überblick

4-Hexyloxyaniline is an aromatic ether and a substituted aniline.

Namen und Bezeichner

Bevorzugter Name: 4-Hexyloxyaniline
IUPAC: 4-hexoxyaniline
Lokaler Name: 4-Hexyloxyanilin
Englischer Name: p-Hexyloxyaniline
Summenformel: C12H19NO
Molmasse: 193.29

Namen und Synonyme

4-(Hexyloxy)aniline4-Hexyloxyaniline39905-57-2Benzenamine, 4-(hexyloxy)-DTXSID4022288VMX449YP3LDTXCID202288RefChem:523610254-696-8p-Hexyloxyaniline4-hexoxyaniline4-n-Hexyloxyaniline

Weitere Namen anzeigen

AKOS BBB/081(p-hexyloxy)-anilinTIMTEC-BB SBB0079564-HEXYLOXYANILINE 99%4-Hexyloxyaniline,99%Aniline, (p-hexyloxy)-4-(hexyloxy)phenylamine

MFCD000078684-hexyloxyphenylamine4-(n-Hexyloxy)aniline(4-hexoxy-phenyl)-amine[4-(hexyloxy)phenyl]amine4-(Hexyloxy)aniline, 99%SCHEMBL654792SCHEMBL2094736

Datenbank-Bezeichner

CAS: 39905-57-2
PubChem CID: 38360
DTXSID: DTXSID4022288
ChEMBL: CHEMBL3183372
ChEBI: CHEBI:192660
UNII: VMX449YP3L
EC Number: 254-696-8
Nikkaji: J236.495F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 6
Schwere Atome: 14
Formalladung: 0
Komplexität: 130

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

Physical DescriptionOff-white powder; [Sigma-Aldrich MSDS]

Collision Cross Section167.4 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID4022288]

Physikochemische Eigenschaften

Schmelzpunkt: 43 · 43-45 °C(lit.)
Siedepunkt: 155 · 155-158 °C5 mm Hg(lit.)
Dichte: 0.9854 · 0.9854 (rough estimate)
Brechungsindex: 1.4596 · 1.4596 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
Aggregatzustand: Solid
pka: 5.26 · 5.26±0.10(Predicted)
Farbe: White to brown
InChI: 1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
InChIKey: DJRKHTCUXRGYEU-UHFFFAOYSA-N
SMILES: CCCCCCOc1ccc(N)cc1
CAS Datenbank: 39905 · 39905-57-2(CAS DataBase Reference)
EPA chemische Informationen: 4 · Benzenamine, 4-(hexyloxy)- (39905-57-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryAn irritant; May induce methemoglobinemia; Toxic by ingestion; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Toxikologische Informationen

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: 2811
hs_code: 29221990
RTECS-Nr.: BY2308000
risk_code: 20/21/22-36/37/38
Toxizität: mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 153, 1947.
hazard_code: Xn,Xi
safety_code: 26-28-36/37/39-45
hazard_class: 6.1(b)
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3