2-Fluoro-5-methoxybenzonitrile

HCID 2774546CAS 127667-01-0

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Grundinformationen

Standard-SMILES: COc1ccc(F)c(C#N)c1
InChIKey: VBZLRHYLNXWZIU-UHFFFAOYSA-N
Summenformel: C8H6FNO
Durchschnittliche Molmasse: 151,14 g/mol
Monoisotopische Masse: 151,04334203

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-5-methoxybenzonitrile
IUPAC: 2-fluoro-5-methoxybenzonitrile
Englischer Name: 2-Fluoro-5-methoxybenzonitrile
Summenformel: C8H6FNO
Molmasse: 151.14

Namen und Synonyme

2-Fluoro-5-methoxybenzonitrile127667-01-0DTXSID30379094RefChem:87102DTXCID30330120603-210-6Benzonitrile, 2-fluoro-5-methoxy-MFCD001429213-Cyano-4-fluoroanisole2-Fluoro-5-methoxy-benzonitrileSCHEMBL10171452-Fluoro-5-methoxy benzonitrile

Weitere Namen anzeigen

BUTTPARK 80\01-216-Fluoro-m-anisonitrileFluoromethoxybenzonitrile2-fluoro-methoxybenzonitrile2-Fluoro-5-methyloxybenzonitrile2-Fluoro-5-methoxybenzonitrile98%

CL8165AKOS005258058CS-W001229BP-131712-Fluoro-5-methoxybenzonitrile, AldrichCPRFluoromethoxybenzonitrile22-fluoro-5-methoxybenzenecarbonitrileAM61296

Datenbank-Bezeichner

CAS: 127667-01-0
PubChem CID: 2774546
DTXSID: DTXSID30379094
EC Number: 603-210-6
Nikkaji: J331.595I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 77 · 77-80°C
Siedepunkt: 232.7 · 232.7±25.0 °C(Predicted)
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: 1S/C8H6FNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
InChIKey: VBZLRHYLNXWZIU-UHFFFAOYSA-N
SMILES: Fc1c(cc(cc1)OC)C#N
CAS Datenbank: 127667 · 127667-01-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311+H331 (11.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, 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 (33.3%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38-36/38
hazard_code: T
hazard_note: Toxic
safety_code: 26-36/37/39-45-36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 OralSkin Irrit. 2STOT SE 3