4-Hydroxy-3-methoxybenzonitril

4-Hydroxy-3-methoxybenzonitrile

HCID 78135CAS 4421-08-3

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Grundinformationen

Standard-SMILES: COc1cc(C#N)ccc1O
InChIKey: QJRWLNLUIAJTAD-UHFFFAOYSA-N
Summenformel: C8H7NO2
Durchschnittliche Molmasse: 149,15 g/mol
Monoisotopische Masse: 149,04767846

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3-methoxybenzonitrile
IUPAC: 4-hydroxy-3-methoxybenzonitrile
Lokaler Name: 4-Hydroxy-3-methoxybenzonitril
Englischer Name: 4-Hydroxy-3-methoxybenzonitrile
Summenformel: C8H7NO2
Molmasse: 149.15

Namen und Synonyme

4-Hydroxy-3-methoxybenzonitrile4421-08-3DTXSID20196070EINECS 224-589-0NSC 158285RefChem:523828DTXCID30118561224-589-0Vanillonitrile4-hydroxy-3-methoxy-benzonitrilem-Anisonitrile, 4-hydroxy-MFCD00001820

Weitere Namen anzeigen

AKOS B004154VANILO NITRILE4-Hydroxy-3-methoxyb4-Cyano-2-methoxyphenol2-methyl-3-phenyl-3-pentanol3-Methoxy-4-Hydroxybenzonitrle4-Hydroxy-3-Methoxybenzonitile3-Methoxy-4-Hydroxybenzonitril4-Hydroxy-3-methoxybenzonitriL

3-methoxy-4-hydroxybenzonitrile4-hydroxy-3-methoxybenzenecarbonitrile2-methoxy-4-cyanophenol5-cyano-2-hydroxyanisole2-methoxy-4-cyano-phenol4-Hydroxy-meta-anisonitrileSCHEMBL459931SCHEMBL517796

Datenbank-Bezeichner

CAS: 4421-08-3
PubChem CID: 78135
DTXSID: DTXSID20196070
EC Number: 224-589-0
Nikkaji: J126.364A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 53,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 85 · 85-87 °C (lit.)
Siedepunkt: 270.21 °C · 270.21°C (rough estimate)
Dichte: 1.2517 · 1.2517 (rough estimate)
Brechungsindex: 1.532 · 1.5320 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 7.84 · 7.84±0.18(Predicted)
Farbe: White to Light yellow to Light orange
InChI: 1S/C8H7NO2/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,10H,1H3
InChIKey: QJRWLNLUIAJTAD-UHFFFAOYSA-N
SMILES: COc1cc(ccc1O)C#N
LogP: 1.551 · 1.551 (est)
CAS Datenbank: 4421 · 4421-08-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.8%)

Sicherheitsdaten

wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3