3-Fluoro-4-methoxybenzonitrile

HCID 2774548CAS 331-62-4

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Grundinformationen

Standard-SMILES: COc1ccc(C#N)cc1F
InChIKey: FEEOVAOEPGQDTJ-UHFFFAOYSA-N
Summenformel: C8H6FNO
Durchschnittliche Molmasse: 151,14 g/mol
Monoisotopische Masse: 151,04334198

Namen und Bezeichner

Bevorzugter Name: 3-Fluoro-4-methoxybenzonitrile
IUPAC: 3-fluoro-4-methoxybenzonitrile
Englischer Name: 3-Fluoro-4-methoxybenzonitrile
Summenformel: C8H6FNO
Molmasse: 151.14

Namen und Synonyme

3-Fluoro-4-methoxybenzonitrile331-62-4DTXSID90379095RefChem:93911DTXCID90330121608-835-84-Cyano-2-fluoroanisoleMFCD002158353-Fluoro-4-methoxybenzonitileSCHEMBL3130993-fluoro-4-methoxy benzonitrile3-Fluoro-4-methoxybenzonitrile, 97%

Weitere Namen anzeigen

Phenyl Acetate Impurity 22Fluoromethoxybenzonitrile53-fluoro-4-methoxy-carbonitrile3-Fluoro-4-methoxybenzonitrile>3-Fluoro-4-methoxybenzonitrile98%3-Fluoro-4-methoxybenzonitrile 98%4-FLUORO-3-METHOXYBENZONITRILE, 98+%

CS-W002524PS-6574SY0164602-fluoro-4-cyanoanisole3-fluoro-4-methoxy-benzonitrileBenzonitrile, 3-fluoro-4-methoxy-3-fluoranyl-4-me3-fluoro-4-methoxybenzenecarbonitrile

Datenbank-Bezeichner

CAS: 331-62-4
PubChem CID: 2774548
DTXSID: DTXSID90379095
EC Number: 608-835-8
Nikkaji: J1.298.330A

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: 97 · 97-101 °C
Siedepunkt: 96 · 96-98°C/1mm
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
Flammpunkt: 96 · 96-98°C/1mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Almost white
InChI: 1S/C8H6FNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
InChIKey: FEEOVAOEPGQDTJ-UHFFFAOYSA-N
SMILES: COc1ccc(cc1F)C#N
CAS Datenbank: 331 · 331-62-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (16.7%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (16.7%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (16.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (33.3%)；Acute Tox. 3 (16.7%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 3 (16.7%)；STOT SE 3 (16.7%)