4-Phenylbutylamin

Benzenebutanamine

HCID 83242CAS 13214-66-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: NCCCCc1ccccc1
InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
Summenformel: C10H15N
Durchschnittliche Molmasse: 149,23 g/mol
Monoisotopische Masse: 149,12044948

Überblick

4-phenylbutylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 4-aminobutyl group. It is a member of benzenes, a primary amino compound and a phenylalkylamine.

Namen und Bezeichner

Bevorzugter Name: Benzenebutanamine
IUPAC: 4-phenylbutan-1-amine
Lokaler Name: 4-Phenylbutylamin
Englischer Name: 4-PHENYLBUTYLAMINE
Summenformel: C10H15N
Molmasse: 149.23

Namen und Synonyme

4-Phenylbutylamine13214-66-94-phenylbutan-1-amineBenzenebutanamineUG8K2LT79YCHEBI:44814DTXSID50157371RefChem:100367DTXCID3079862236-186-71-Amino-4-phenylbutane4-Phenyl-butylamine

Weitere Namen anzeigen

PhenylbutylamineAminophenylbutaneRARECHEM AL BW 0239PHENYLBUTYLAMINE, 4-4-Phenylbutylamine-1

4-PHENYL-1-BUTYLAMINEMFCD00008231Butylamine, 4-phenyl-4-Amino-1-phenylbutaneEINECS 236-186-7CHEMBL795124-Phenylbutylammonium chloride(4-phenylbutyl)amine

Datenbank-Bezeichner

CAS: 13214-66-9
PubChem CID: 83242
DTXSID: DTXSID50157371
ChEMBL: CHEMBL79512
ChEBI: CHEBI:44814
UNII: UG8K2LT79Y
EC Number: 236-186-7
Nikkaji: J3.768K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 84,9

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesOptical coefficient

LogP2.25

Vapor Pressure0.03 [mmHg]

Physical DescriptionLiquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 143 °C · 143°C (estimate)
Siedepunkt: 123 · 123-124 °C17 mm Hg(lit.)
Dichte: 0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.519(lit.)
Flammpunkt: 215 °F · 215 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Chloroform, Methanol (Slightly)
Aggregatzustand: Oil
pka: 10.66 · 10.66±0.10(Predicted)
Farbe: Colourless
BRN: 2080045 · 2080045
InChI: 1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
SMILES: NCCCCc1ccccc1
CAS Datenbank: 13214 · 13214-66-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (11.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (11.1%)

Sicherheitsdaten

wgk: 3
ridadr: 2735
hs_code: 2921301090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Phenylbutylamine was used in direct solvent-free amination of multi-walled carbon nanotubes. It was employed as internal standard during solid-phase micro-extraction by GC technique for detection of amphetamines in urine.