2-Bromo-5-fluorobenzaldehyde

HCID 2773321CAS 94569-84-3

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Grundinformationen

Standard-SMILES: O=Cc1cc(F)ccc1Br
InChIKey: CJUCIKJLMFVWIS-UHFFFAOYSA-N
Summenformel: C7H4BrFO
Durchschnittliche Molmasse: 203,01 g/mol
Monoisotopische Masse: 201,94295507

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-5-fluorobenzaldehyde
IUPAC: 2-bromo-5-fluorobenzaldehyde
Englischer Name: 2-Bromo-5-fluorobenzaldehyde
Summenformel: C7H4BrFO
Molmasse: 203.01

Namen und Synonyme

2-Bromo-5-fluorobenzaldehyde94569-84-3DTXSID40378371RefChem:85767DTXCID90329398619-047-9MFCD001428722-bromo-5-fluoro-benzaldehydeSCHEMBL423912-Bromo-5-fluorobenzaldehyde, 96%SBB052173AKOS005259261

Weitere Namen anzeigen

2-BROMO-5-FLUOROBENZALDHYDE2-bromo-5-fluorobenzaldehydy5-Fluoro-2-Bromo benzaldehydeBenzaldehyde, 2-broMo-5-fluoro-2-Bromo-5-fluorobenzaldehyde 96%2-Bromo-5-fluorobenzaldehyde >2-Bromo-5-fluorobenzaldehyde ,98%2-BroMo-5-fluorobenzaldehyde, 95+%2-Bromo-5-fluorobenzaldehyde ISO 9001：2015 REACH

AB03821AC-2292CS-W001148FB63995PS-8172SY002530DB-006013NS00120707

Datenbank-Bezeichner

CAS: 94569-84-3
PubChem CID: 2773321
DTXSID: DTXSID40378371
EC Number: 619-047-9
Nikkaji: J2.002.877G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 129

Physikochemische Eigenschaften

Schmelzpunkt: 51 · 51-56 °C (lit.)
Siedepunkt: 225.8 · 225.8±20.0 °C(Predicted)
Dichte: 1.67 · 1.670±0.06 g/cm3(Predicted)
Flammpunkt: 190 °F · 190 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Soluble in methanol.
Aggregatzustand: powder to lump
Farbe: White to Orange to Green
InChI: InChI=1S/C7H4BrFO/c8-7-2-1-6(9)3-5(7)4-10/h1-4H
InChIKey: CJUCIKJLMFVWIS-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(F)=CC=C1Br
CAS Datenbank: 94569 · 94569-84-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (11.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Bromo-5-fluorobenzaldehyde is used as a precursor for the synthesis of 5-fluoro-3-substituted benzoxaboroles, which is used in material science as molecular receptors, building block in crystal engineering, as steroid conjugates for molecular imprinting , dyes and biosensors of alpha hydroxyl carboxylic acids. It is also used in the synthesis of 5-arylindazolo[3,2-b]quinazolin-7(5H)-one by reacting with 2-amino-N'-arylbenzohydrazide in the presence of Copper(I) bromide by the Ullmann-type reaction.