3-Brom-4-fluorbenzonitril

3-Bromo-4-fluorobenzonitrile

HCID 123579CAS 79630-23-2

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Grundinformationen

Standard-SMILES: N#Cc1ccc(F)c(Br)c1
InChIKey: JKCYKISVUIVZCS-UHFFFAOYSA-N
Summenformel: C7H3BrFN
Durchschnittliche Molmasse: 200,01 g/mol
Monoisotopische Masse: 198,94328942

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-fluorobenzonitrile
IUPAC: 3-bromo-4-fluorobenzonitrile
Lokaler Name: 3-Brom-4-fluorbenzonitril
Englischer Name: 3-Bromo-4-fluorobenzonitrile
Summenformel: C7H3BrFN
Molmasse: 200.01

Namen und Synonyme

3-Bromo-4-fluorobenzonitrile79630-23-2DTXSID00229815EINECS 279-200-7JKCYKISVUIVZCS-UHFFFAOYSA-RefChem:93158DTXCID50152306279-200-7InChI=1/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3HJKCYKISVUIVZCS-UHFFFAOYSA-NBenzonitrile, 3-bromo-4-fluoro-4-FLUORO-3-BROMOBENZONITRILE

Weitere Namen anzeigen

LABOTEST-BB LT011432835-Cyano-2-fluorobromobenzene3-Bromo-4-fluorobenzonitrile>Benzonitrile, 3-bromo-4-fluoro-3-Bromo-4-fluorobenzonitrile98%3-Bromo-4-fluorobenzonitrile 98%3-Bromo-4-fluorobenzonitrile ,99%3-BroMo-4-fluorobenzonitrile, 97+%

MFCD000554323-bromo-4-fluoro-benzonitrile3-bromo-4-fluorobenzenecarbonitrile3-Bromo-4-flurobenzonitrile4-Cyano-1-fluoro-2-bromobenzeneAKOS005255011AC-2775CS-0007567

Datenbank-Bezeichner

CAS: 79630-23-2
PubChem CID: 123579
DTXSID: DTXSID00229815
EC Number: 279-200-7
Nikkaji: J320.123F

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: 54 · 54-58 °F(lit.)
Siedepunkt: 134 · 134-136°C 33mm
Dichte: 1.7286 · 1.7286 (rough estimate)
Brechungsindex: 1.532 · 1.5320 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
Wasserlöslichkeit: insoluble
BRN: 8198509 · 8198509
InChI: InChI=1S/C7H3BrFN/c8-6-3-5(4-10)1-2-7(6)9/h1-3H
InChIKey: JKCYKISVUIVZCS-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(F)C(Br)=C1
CAS Datenbank: 79630 · 79630-23-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (96%): 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 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (96%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T,Xi
hazard_note: Toxic
safety_code: 26-36-36/37/39-22
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - 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

Verwenden3-Bromo-4-fluorobenzonitrile is mainly used as an intermediate in the synthesis of pesticides, medicines, and dyes in organic synthesis. It is obtained by adding cuprous bromide (CuBr) to 4-fluorobenzonitrile. In industrial applications, halogens can be introduced through specific chemical reactions to synthesize more complex organic compounds.