2-Fluoro-5-methylbenzonitrile

HCID 2774584CAS 64113-84-4

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Grundinformationen

Standard-SMILES: Cc1ccc(F)c(C#N)c1
InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N
Summenformel: C8H6FN
Durchschnittliche Molmasse: 135,14 g/mol
Monoisotopische Masse: 135,04842741

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-5-methylbenzonitrile
IUPAC: 2-fluoro-5-methylbenzonitrile
Englischer Name: 2-Fluoro-5-methylbenzonitrile
Summenformel: C8H6FN
Molmasse: 135.14

Namen und Synonyme

2-Fluoro-5-methylbenzonitrile64113-84-4DTXSID90379111RefChem:260999DTXCID00330137625-630-9MFCD001345422-fluoro-5-methylbenzenecarbonitrile6-Fluoro-m-tolunitrileBENZONITRILE, 2-FLUORO-5-METHYL-2-fluoro-5-methyl-benzonitrile3-CYANO-4-FLUOROTOLUENE

Weitere Namen anzeigen

2-Fluoro-5-methylbenFluoro-5-methylbenzonitrile2-Fluoro-5-methylbenzonitrile>2-Fluoro-5-methylbenzonitrile98%Benzonitrile, 2-fluoro-5-methyl- (9CI)

5-Methy2-fluorobenzonitrileSCHEMBL253758SCHEMBL5595522-fluoro-5 methyl benzonitrileCK1050SBB0640832-Fluoro-5-methylbenzonitrile, 99%AKOS005254738

Datenbank-Bezeichner

CAS: 64113-84-4
PubChem CID: 2774584
DTXSID: DTXSID90379111
EC Number: 625-630-9
Nikkaji: J1.546.166G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-52 °C (lit.)
Siedepunkt: 204 · 204
Dichte: 1.11 · 1.11±0.1 g/cm3(Predicted)
Flammpunkt: 201 °F · 201 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Orange to Green
InChI: InChI=1S/C8H6FN/c1-6-2-3-8(9)7(4-6)5-10/h2-4H,1H3
InChIKey: CMAOLVNGLTWICC-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(C)=CC=C1F
CAS Datenbank: 64113 · 64113-84-4(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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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. 4 (95.7%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 36
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden2-Fluoro-5-methylbenzonitrile is used in the synthesis of indazoles which have the potential to be selective for the α2-adrenoceptor and central and peripheral nervous systems.