3-Bromo-N,N-dimethylaniline

HCID 140102CAS 16518-62-0

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Grundinformationen

Standard-SMILES: CN(C)c1cccc(Br)c1
InChIKey: USEXQPWLCGBYNT-UHFFFAOYSA-N
Summenformel: C8H10BrN
Durchschnittliche Molmasse: 200,08 g/mol
Monoisotopische Masse: 198,99966142

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-N,N-dimethylaniline
IUPAC: 3-bromo-N,N-dimethylaniline
Englischer Name: 3-Bromo-N,N-dimethylaniline
Summenformel: C8H10BrN
Molmasse: 200.08

Namen und Synonyme

3-Bromo-N,N-dimethylaniline16518-62-0Benzenamine, 3-bromo-N,N-dimethyl-DTXSID70167856RefChem:93228DTXCID9090347605-393-8MFCD00045020N,N-Dimethyl-3-bromoanilineC8H10BrN(3-bromophenyl)dimethylamineN,N-Dimethyl 3-bromoaniline

Weitere Namen anzeigen

3-Bromo-N<3-Bromo-N,N-dimethyLM-BROMODIMETHYL ANILINEm-Bromo-N,N-dimethylanilineN-(3-Bromophenyl)dimethylamine1-Bromo-3-(dimethylamino)benzene

3-bromo-n,n-dimethyl-anilinem-bromodimethylanilineSCHEMBL448533-bromo-1-dimethylaminobenzeneSCHEMBL1637721(3-Bromo-phenyl)-dimethylamine3-bromo-n,n-dimethylbenzenamine1-bromo-3-dimethylamino-benzene

Datenbank-Bezeichner

CAS: 16518-62-0
PubChem CID: 140102
DTXSID: DTXSID70167856
EC Number: 605-393-8
Nikkaji: J270.050F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 3,2 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDiamagnetic susceptibility

Physikochemische Eigenschaften

Schmelzpunkt: 11 °C · 11°C
Siedepunkt: 126 °C · 126°C 14mm
Dichte: 1.402 g/mL · 1.402 g/mL at 25 °C
Brechungsindex: 1.6004 · 1.6004
Flammpunkt: 126 °C/14mm · 126°C/14mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Miscible with chloroform, dichloromethane and methanol.
pka: 3.9 · 3.90±0.10(Predicted)
Aggregatzustand: liquid
Farbe: Yellow
BRN: 2079908 · 2079908
InChI: InChI=1S/C8H10BrN/c1-10(2)8-5-3-4-7(9)6-8/h3-6H,1-2H3
InChIKey: USEXQPWLCGBYNT-UHFFFAOYSA-N
SMILES: C1(N(C)C)=CC=CC(Br)=C1
CAS Datenbank: 16518 · 16518-62-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P203, P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (28.6%)

Sicherheitsdaten

wgk: 3
ridadr: 2810
hs_code: 2921420090
risk_code: 20/21/22-33
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
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 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralAquatic Acute 1Aquatic Chronic 1Carc. 2Eye Irrit. 2STOT RE 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Bromo-N,N-dimethylaniline is involved in fluorination using metal fluoride in the presence of 2-(di-1-adamantylphosphino)-3,6-dimethoxy-2',4',6'-tri-i-propyl-1,1'-biphenyl (AdBrettPhos)-based Pd precatalyst, used to prepare 3-fluoro-N,N- dimethylaniline.