3-Bromo-4-methoxyphenylacetonitrile

HCID 522655

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 772-59-8
Standard-SMILES: COc1ccc(CC#N)cc1Br
InChIKey: OBJKHHRZMIIEOK-UHFFFAOYSA-N
Summenformel: C9H8BrNO
Durchschnittliche Molmasse: 226,07 g/mol
Monoisotopische Masse: 224,97893

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-methoxyphenylacetonitrile
IUPAC: 2-(3-bromo-4-methoxyphenyl)acetonitrile
Englischer Name: 3-Bromo-4-methoxyphenylacetonitrile
Summenformel: C9H8BrNO
Molmasse: 226.07

Namen und Synonyme

3-Bromo-4-methoxyphenylacetonitrile772-59-8DTXSID90335030RefChem:93177DTXCID90286119OBJKHHRZMIIEOK-UHFFFAOYSA-N2-(3-bromo-4-methoxyphenyl)acetonitrile3-Bromo-4-methoxybenzyl CyanideMFCD000163912-(3-bromo-4-methoxyphenyl)ethanenitrile(3-Bromo-4-methoxyphenyl)acetonitrileBenzeneacetonitrile, 3-bromo-4-methoxy-

Weitere Namen anzeigen

3-Bromo-4-methoxybenzyl Cyanide >3-Bromo-4-methoxyphenylacetonitrile3-Bromo-4-Methoxyphenylacetonitrile, 10 mM in DMSO

A839019SCHEMBL150589orb1296811orb1940053AAA77259SBB058927TN7190AKOS009156590

Datenbank-Bezeichner

CAS: 772-59-8
PubChem CID: 522655
DTXSID: DTXSID90335030
EC Number: 674-065-4
Nikkaji: J254.915H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 33 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 186

Physikochemische Eigenschaften

Schmelzpunkt: 50 · 50-53°C
Siedepunkt: 175 · 175-178°C 6mm
Dichte: 1.45 · 1.450±0.06 g/cm3(Predicted)
Flammpunkt: 175 · 175-178°C/6mm
storage temp.: Store at room temperature
Löslichkeit: soluble in Methanol
BRN: 2094194 · 2094194
CAS Datenbank: 772 · 772-59-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302+H312 (82.6%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]；H302 (95.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (95.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H332 (95.7%): Harmful if inhaled [Warning Acute toxicity, inhalation]

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 46 reports by companies from 5 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.