2-Brom-4-fluorbenzonitril

2-Bromo-4-fluorobenzonitrile

HCID 118939CAS 36282-26-5

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Grundinformationen

Standard-SMILES: N#Cc1ccc(F)cc1Br
InChIKey: MNNDREXLRLDWEY-UHFFFAOYSA-N
Summenformel: C7H3BrFN
Durchschnittliche Molmasse: 200,01 g/mol
Monoisotopische Masse: 198,94328942

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-4-fluorobenzonitrile
IUPAC: 2-bromo-4-fluorobenzonitrile
Lokaler Name: 2-Brom-4-fluorbenzonitril
Englischer Name: 2-Bromo-4-fluorobenzonitrile
Summenformel: C7H3BrFN
Molmasse: 200.01

Namen und Synonyme

2-Bromo-4-fluorobenzonitrile36282-26-5EINECS 252-949-7DTXSID40189823RefChem:85727DTXCID00112314252-949-74-fluoro-2-bromobenzonitrile2-bromo-4-fluoro-benzonitrileBenzonitrile, 2-bromo-4-fluoro-MFCD006729242-bromo-4-fluorobenzenecarbonitrile

Weitere Namen anzeigen

Bromo-4-fluorobenzonitrile2-Bromo-4-fluorobenzonitrile98%2-Bromo-4-fluorobenzonitrile >2-Bromo-4-fluorobenzonitrile 98%

SCHEMBL522042-bromo-4-fluoro benzonitrile2-Bromo-4-fluorobenzonitrile, 97%SBB063649AKOS005255012AB06855AC-4028CS-W010496

Datenbank-Bezeichner

CAS: 36282-26-5
PubChem CID: 118939
DTXSID: DTXSID40189823
EC Number: 252-949-7
Nikkaji: J319.622D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Schmelzpunkt: 77 · 77-78°C
Siedepunkt: 262.4 · 262.4±25.0 °C(Predicted)
Dichte: 1.69 · 1.69±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Gray to Brown
BRN: 1940597 · 1940597
InChI: InChI=1S/C7H3BrFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
InChIKey: MNNDREXLRLDWEY-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C=C1Br
CAS Datenbank: 36282 · 36282-26-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.7%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: T,Xi,Xn
hazard_note: Toxic
safety_code: 22-36/37/39-36/37-26-9
hazard_class: 6.1
packing_group: III
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Bromo-4-fluorobenzonitrile is used as a starting material to prepare 3-benzoyl-4-bromo-2-fluorobenzonitrile via metalation with tmpZnCl·LiCl and subsequent benzoylation[3]. 2-Bromo-4-fluorobenzonitrile serves as a model substrate for photodriven dehalogenation and undergoes light-activated reductive dehalogenation with anion radical materials such as DPBT−• and reduced MOF structures[4].