(alphaS)-4-Bromo-alpha-methylbenzenemethanamine

HCID 852999CAS 27298-97-1

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Grundinformationen

Standard-SMILES: C[C@H](N)c1ccc(Br)cc1
InChIKey: SOZMSEPDYJGBEK-LURJTMIESA-N
Summenformel: C8H10BrN
Durchschnittliche Molmasse: 200,08 g/mol
Monoisotopische Masse: 198,99966142

Namen und Bezeichner

Bevorzugter Name: (alphaS)-4-Bromo-alpha-methylbenzenemethanamine
IUPAC: (1S)-1-(4-bromophenyl)ethanamine
Englischer Name: (S)-(-)-4-Bromo-alpha-phenylethylamine
Summenformel: C8H10BrN
Molmasse: 200.08

Namen und Synonyme

(S)-(-)-1-(4-Bromophenyl)ethylamineDTXSID501280072RefChem:405738DTXCID801710662(alphaS)-4-Bromo-alpha-methylbenzenemethanamine608-076-227298-97-1(S)-1-(4-bromophenyl)ethanamine(1S)-1-(4-bromophenyl)ethanamine(S)-1-(4-Bromophenyl)ethylamineMFCD00066026(S)-1-(4-Bromophenyl)-ethylamine

Weitere Namen anzeigen

S(-)-1-(4-Bromophenyl)ethylami(S)-1-(p-broMophenyl)ethylaMine(S)-1-(p-Bromophenyl)ethaneamine(S)-(-)-4-Bromo--phenylethylamine

(S)-1-(4-bromophenyl)ethan-1-amine(1S)-1-(4-bromophenyl)ethan-1-amine(S)-(-)-1-(4-bromo-phenyl)-ethylamine(S)-1-(4-Bromo-phenyl)-ethylamineSCHEMBL116807(S)-1-(4-Bromopheny)ethylamineSOZMSEPDYJGBEK-LURJTMIESA-NCS-B0690

Datenbank-Bezeichner

CAS: 27298-97-1
PubChem CID: 852999
DTXSID: DTXSID501280072
EC Number: 608-076-2
Nikkaji: J56.877E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 97,4

Physikochemische Eigenschaften

Schmelzpunkt: -25 °C · -25°C
Siedepunkt: 63 · 63-72 °C (0.2 mmHg)
Dichte: 1.39 g/mL · 1.390 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.566
Flammpunkt: 110 °C · >110°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: clear liquid
pka: 8.82 · 8.82±0.10(Predicted)
Farbe: Colorless to Almost colorless
BRN: 5729988 · 5729988
InChI: 1S/C8H10BrN/c1-6(10)7-2-4-8(9)5-3-7/h2-6H,10H2,1H3/t6-/m0/s1
InChIKey: SOZMSEPDYJGBEK-LURJTMIESA-N
SMILES: C[C@H](N)c1ccc(Br)cc1
CAS Datenbank: 27298 · 27298-97-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (82%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 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. 4 (82%)

Sicherheitsdaten

F: 10-23
wgk: 3
ridadr: UN 2735 8/PG 3
hs_code: 29214990
risk_code: 34-51/53-43-20/22
hazard_code: C,N
safety_code: 26-28-36/37/39-45-61
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralAquatic Chronic 2Eye Dam. 1Skin Corr. 1BSkin Sens. 1

Chemie und Industrie

Anwendungen

Verwenden(S)-(-)-1-(4-Bromophenyl)ethylamine is utilized as an important raw material in organic synthesis. It also serves as an intermediate in organic synthesis and pharmaceuticals and agrochemicals.