2-Methoxybenzonitril

2-Methoxybenzonitrile

HCID 81086CAS 6609-56-9

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Grundinformationen

Standard-SMILES: COc1ccccc1C#N
InChIKey: FSTPMFASNVISBU-UHFFFAOYSA-N
Summenformel: C8H7NO
Durchschnittliche Molmasse: 133,15 g/mol
Monoisotopische Masse: 133,05276384

Namen und Bezeichner

Bevorzugter Name: 2-Methoxybenzonitrile
IUPAC: 2-methoxybenzonitrile
Lokaler Name: 2-Methoxybenzonitril
Englischer Name: 2-Methoxybenzonitrile
Summenformel: C8H7NO
Molmasse: 133.15

Namen und Synonyme

2-Methoxybenzonitrile6609-56-9o-MethoxybenzonitrileDTXSID10216291Ortho-methoxybenzonitrileRefChem:474563DTXCID10138782229-559-02-Cyanoanisole2-methoxy-benzonitrileBenzonitrile, 2-methoxy-MFCD00001783

Weitere Namen anzeigen

AKOS 91422AKOS B005792O-CYANOANISOLEo-Anisonitrile2-Methxybenzonitrile2-Methoxybenzonitril2-methoxybnezonitrile

EINECS 229-559-02-(methyloxy)benzonitrileSTR04854CS-W007580AB00156M1280EN300-16147F0001-1762

Datenbank-Bezeichner

CAS: 6609-56-9
PubChem CID: 81086
DTXSID: DTXSID10216291
EC Number: 229-559-0
Nikkaji: J150.105D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 147

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesDensity

Physikochemische Eigenschaften

Schmelzpunkt: 24.5 °C · 24.5°C
Siedepunkt: 135 °C12 · 135 °C12 mm Hg(lit.)
Dichte: 1.093 g/mL · 1.093 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.5465(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: Slightly soluble in water
Aggregatzustand: Liquid
Farbe: Clear colorless to pale yellow
BRN: 2207134 · 2207134
InChI: InChI=1S/C8H7NO/c1-10-8-5-3-2-4-7(8)6-9/h2-5H,1H3
InChIKey: FSTPMFASNVISBU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=CC=C1OC
CAS Datenbank: 6609 · 6609-56-9(CAS DataBase Reference)
NIST chemische Informationen: o-Methoxybenzonitrile(6609-56-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14.6%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (14.6%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Methoxybenzonitrile was used in the synthesis of 5-(4′-methyl [1,1′-biphenyl]-2-yl)-1H-tetrazole.

Darstellung · 1 Eintrag

synthetischeo-Anisidine with sodium nitrite to make a diazonium salt solution, add it to the lead cyanide solution, and then add benzene. Put the mixture for 10-15h and carry out steam distillation, separate the benzene layer from the distillate, dry it with calcium chloride, evaporate the benzene, and distill the residue under reduced pressure, collect 120-122.5°C (1.2kPa fraction) to get 2-Methoxybenzonitrile, yield 64.5-67.3%.