4-Hydroxyphenylacetonitril

4-Hydroxybenzyl cyanide

HCID 26548CAS 14191-95-8

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Grundinformationen

Standard-SMILES: N#CCc1ccc(O)cc1
InChIKey: AYKYOOPFBCOXSL-UHFFFAOYSA-N
Summenformel: C8H7NO
Durchschnittliche Molmasse: 133,15 g/mol
Monoisotopische Masse: 133,05276384

Überblick

(4-hydroxyphenyl)acetonitrile is a hydroxynitrile that is phenylacetonitrile substituted by a hydroxy group at position 4. It has a role as a plant metabolite.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxybenzyl cyanide
IUPAC: 2-(4-hydroxyphenyl)acetonitrile
Lokaler Name: 4-Hydroxyphenylacetonitril
Englischer Name: 4-Hydroxybenzyl cyanide
Summenformel: C8H7NO
Molmasse: 133.15

Namen und Synonyme

14191-95-84-Hydroxybenzyl cyanide4-Hydroxyphenylacetonitrile2-(4-hydroxyphenyl)acetonitrile(4-Hydroxyphenyl)acetonitrileBenzeneacetonitrile, 4-hydroxy-4-HYDROXYBENZYLCYANIDE4-Hydroxybenzeneacetonitrile18Q5J224RMNSC-76080CHEBI:16667DTXSID90161856

Weitere Namen anzeigen

4-Hydroxybenzyl4-cyanomethylphenol4-Hydroxybenzyl cyan4-Hydroxybenzylnitrile4-HYDROXY BENZYLCYARIDEp-Hydroxybenzacetonitrile

PHBCpara-hydroxybenzylcyanideRefChem:99285DTXCID6084347238-046-0p-Hydroxybenzyl cyanidep-HydroxyphenylacetonitrileAcetonitrile, (p-hydroxyphenyl)-

Datenbank-Bezeichner

CAS: 14191-95-8
PubChem CID: 26548
DTXSID: DTXSID90161856
ChEBI: CHEBI:16667
UNII: 18Q5J224RM
EC Number: 238-046-0
Nikkaji: J90.701D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 44 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 139

Experimentelle und physikochemische Eigenschaften

Boiling Point329.00 to 330.00 °C. @ 760.00 mm Hg

Melting Point72 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-70 °C (lit.)
Siedepunkt: 330 °C/756 · 330 °C/756 mmHg (lit.)
Dichte: 1.1475 · 1.1475 (rough estimate)
Brechungsindex: 1.526 · 1.5260 (estimate)
Flammpunkt: 178 °C · 178 °C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform, DMSO, Methanol (Slightly)
pka: 9.63 · 9.63±0.13(Predicted)
Aggregatzustand: Solid
Farbe: Light Brown to Beige
Wasserlöslichkeit: slightly soluble
BRN: 1934470 · 1934470
InChI: 1S/C8H7NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5H2
InChIKey: AYKYOOPFBCOXSL-UHFFFAOYSA-N
SMILES: Oc1ccc(CC#N)cc1
LogP: 0.591 · 0.591 (est)
CAS Datenbank: 14191 · 14191-95-8(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Hydroxyphenylacetic acid nitrile(14191-95-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.