4-Hydroxy-3-methoxyphenylacetonitril

4-Hydroxy-3-methoxyphenylacetonitrile

HCID 78220CAS 4468-59-1

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Grundinformationen

Standard-SMILES: COc1cc(CC#N)ccc1O
InChIKey: SDVYWMWQCJEYTC-UHFFFAOYSA-N
Summenformel: C9H9NO2
Durchschnittliche Molmasse: 163,17 g/mol
Monoisotopische Masse: 163,06332853

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3-methoxyphenylacetonitrile
IUPAC: 2-(4-hydroxy-3-methoxyphenyl)acetonitrile
Lokaler Name: 4-Hydroxy-3-methoxyphenylacetonitril
Englischer Name: 4-Hydroxy-3-methoxyphenylacetonitrile
Summenformel: C9H9NO2
Molmasse: 163.17

Namen und Synonyme

4468-59-14-Hydroxy-3-methoxyphenylacetonitrile2-(4-hydroxy-3-methoxyphenyl)acetonitrile(4-hydroxy-3-methoxyphenyl)acetonitrileHomovanillonitrileBenzeneacetonitrile, 4-hydroxy-3-methoxy-EINECS 224-739-5KBJ5T7NP94SDVYWMWQCJEYTC-UHFFFAOYSA-DTXSID001962752-METHOXY-4-(CYANOMETHYL)PHENOLRefChem:523833

Weitere Namen anzeigen

4-Hydroxy-3-methoxybenzeneacetonitrile4-HYDROXY-3-METHOXYPHENYLACETONITRILE, 9 9%2-(4-hydroxy-3-methoxy-phenyl)ethanenitrileCarbimazole Impurity 1 (Carbimazole EP Impurity A)

DTXCID10118766224-739-5InChI=1/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3MFCD00001920Dopamine Impurity 554-Hydroxy-3-methoxybenzyl cyanide3-Methoxy-4-hydroxybenzeneacetonitrile(4-hydroxy-3-methoxy-phenyl)-acetonitrile

Datenbank-Bezeichner

CAS: 4468-59-1
PubChem CID: 78220
DTXSID: DTXSID00196275
UNII: KBJ5T7NP94
EC Number: 224-739-5
Nikkaji: J205.850B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 53,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 184

Physikochemische Eigenschaften

Schmelzpunkt: 56 · 56-57 °C (lit.)
Siedepunkt: 135 · 135-145 °C/2 mmHg (lit.)
Dichte: 1.2021 · 1.2021 (rough estimate)
Brechungsindex: 1.527 · 1.5270 (estimate)
pka: 9.69 · 9.69±0.18(Predicted)
Aggregatzustand: powder
Farbe: Off-white
InChI: 1S/C9H9NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4H2,1H3
InChIKey: SDVYWMWQCJEYTC-UHFFFAOYSA-N
SMILES: COc1cc(CC#N)ccc1O
CAS Datenbank: 4468 · 4468-59-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN3439
hs_code: 2926907090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
hazard_class: IRRITANT-HARMFUL
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3