α-Brom-2,6-dichlortoluol

1-Bromomethyl-2,6-dichlorobenzene

HCID 30159CAS 20443-98-5

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Grundinformationen

Standard-SMILES: Clc1cccc(Cl)c1CBr
InChIKey: PDFGFQUSSYSWNI-UHFFFAOYSA-N
Summenformel: C7H5BrCl2
Durchschnittliche Molmasse: 239,92 g/mol
Monoisotopische Masse: 237,89516762

Namen und Bezeichner

Bevorzugter Name: 1-Bromomethyl-2,6-dichlorobenzene
IUPAC: 2-(bromomethyl)-1,3-dichlorobenzene
Lokaler Name: α-Brom-2,6-dichlortoluol
Englischer Name: 2,6-Dichlorobenzyl bromide
Summenformel: C7H5BrCl2
Molmasse: 239.92

Namen und Synonyme

2,6-Dichlorobenzyl bromide20443-98-5Benzene, 2-(bromomethyl)-1,3-dichloro-alpha-Bromo-2,6-dichlorotoluene1-Bromomethyl-2,6-dichlorobenzeneEINECS 243-827-4NSC 93898BRN 0637351MP9K6Y018HNSC-93898TOLUENE, alpha-BROMO-2,6-DICHLORO-DTXSID60174392

Weitere Namen anzeigen

2-(BROMOMETHYL)-1,3-DICHLOROBENZENEVilanterol Impurity 326-Dichlorobenzyl broMide2,6-Didhlorobenzylbromideà-bromo-2,6-dichlorotolueneA-BROMO-2,6-DICHLOROTOLUENEα-Bromo-2,6-dichlorotolueneDICHLOROBENZYL(2,6-) BROMIDE2,6-two chlorobenzyl broMide

4-05-00-00834 (Beilstein Handbook Reference)RefChem:4307662,6dichlorobenzyl bromideToluene, alphabromo2,6dichloroDTXCID2096883Benzene, 2(bromomethyl)1,3dichloroBenzene, 2(bromomethyl)1,3dichloro (9CI)Benzene, 2-(bromomethyl)-1,3-dichloro-(9CI)

Datenbank-Bezeichner

CAS: 20443-98-5
PubChem CID: 30159
DTXSID: DTXSID60174392
UNII: MP9K6Y018H
EC Number: 243-827-4
Nikkaji: J59.688D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 0 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 0
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 97,8

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Halogenated Monoaromatics

Physical DescriptionWhite crystals with a pungent odor; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 54 · 54-56 °C(lit.)
Siedepunkt: 110 °C · >110°C
Dichte: 1.5832 · 1.5832 (rough estimate)
Brechungsindex: 1.57 · 1.5700 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: 0.1 g/mL, · methanol: 0.1 g/mL, clear
Aggregatzustand: Crystals or Crystalline Powder
Farbe: Colorless to white
BRN: 637351 · 637351
InChI: InChI=1S/C7H5BrCl2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
InChIKey: PDFGFQUSSYSWNI-UHFFFAOYSA-N
SMILES: C1(Cl)=CC=CC(Cl)=C1CBr
CAS Datenbank: 20443 · 20443-98-5(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzene, 2-(bromomethyl)-1,3-dichloro-(20443-98-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzene, 2-(bromomethyl)-1,3-dichloro-: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntravenous LD50 (mouse) = 75 mg/kg; [RTECS] Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 19
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29039990
RTECS-Nr.: XS7966000
risk_code: 34-36/37-36
hazard_code: C
safety_code: 22-26-27-28-36/37/39-45-25
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,6-Dichlorobenzyl Bromide is used in the preparation of potent epoxide hydrolase inhibitors. Has shown thus far to relieve hypotension in lipopolysaccharide deficient murine models. As well they have been used in the synthesis of anti-HIV drugs based on diaryltriazine (DATA) analogues.