2-Bromobenzylamine

HCID 334072CAS 3959-05-5

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Grundinformationen

Standard-SMILES: NCc1ccccc1Br
InChIKey: NOYASZMZIBFFNZ-UHFFFAOYSA-N
Summenformel: C7H8BrN
Durchschnittliche Molmasse: 186,05 g/mol
Monoisotopische Masse: 184,98401

Namen und Bezeichner

Bevorzugter Name: 2-Bromobenzylamine
IUPAC: (2-bromophenyl)methanamine
Englischer Name: 2-BROMOBENZYLAMINE
Summenformel: C7H8BrN
Molmasse: 186.05

Namen und Synonyme

2-BromobenzylamineDTXSID30318983RefChem:467217DTXCID60270106638-899-2(2-Bromophenyl)methanamine3959-05-5o-bromobenzylamine1-(2-bromophenyl)methanamine2-Bromo-benzylamine(2-bromophenyl)methylamineMFCD00025572

Weitere Namen anzeigen

ObretyliuM2-broMoaMineAURORA KA-7560RARECHEM AL BW 00082-Bromobenzylamine 97%2-Bromobenzylamine,98%2-Bromobenzenemethanamine

EN300-352372-brobenzylamineBenzenemethanamine, 2-bromo-(2-Bromophenyl)methanamine #SCHEMBL109674SCHEMBL622471SCHEMBL27306793SCHEMBL27343129

Datenbank-Bezeichner

CAS: 3959-05-5
PubChem CID: 334072
DTXSID: DTXSID30318983
EC Number: 638-899-2
Nikkaji: J231.930F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 26 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 85

Physikochemische Eigenschaften

Schmelzpunkt: 36 °C · 36 °C
Siedepunkt: 118 · 118-119°C 9mm
Dichte: 1.481 · 1.481±0.06 g/cm3(Predicted)
Brechungsindex: 1.5875 · 1.5875-1.591
Flammpunkt: 118 · 118-119°C/9mm
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Aggregatzustand: Liquid
pka: 8.52 · 8.52±0.10(Predicted)
Farbe: Clear
Wasserlöslichkeit: Insoluble in Water. Soluble in Alcohol and Ether.
InChI: InChI=1S/C7H8BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H,5,9H2
InChIKey: NOYASZMZIBFFNZ-UHFFFAOYSA-N
SMILES: C1(CN)=CC=CC=C1Br
CAS Datenbank: 3959 · 3959-05-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302+H312 (11.1%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]；H302 (44.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (44.4%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (44.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.