p-Cyanobenzyl alcohol

HCID 160549CAS 874-89-5

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Grundinformationen

Standard-SMILES: N#Cc1ccc(CO)cc1
InChIKey: XAASLEJRGFPHEV-UHFFFAOYSA-N
Summenformel: C8H7NO
Durchschnittliche Molmasse: 133,15 g/mol
Monoisotopische Masse: 133,05276384

Überblick

4-cyanobenzyl alcohol is an aromatic primary alcohol. It is functionally related to a benzyl alcohol.

Namen und Bezeichner

Bevorzugter Name: p-Cyanobenzyl alcohol
IUPAC: 4-(hydroxymethyl)benzonitrile
Englischer Name: 4-(Hydroxymethyl)benzonitrile
Summenformel: C8H7NO
Molmasse: 133.15

Namen und Synonyme

4-(Hydroxymethyl)benzonitrile874-89-5p-Cyanobenzyl alcoholCCRIS 5116DTXSID90236331RefChem:858046DTXCID90158822628-080-84-Cyanobenzyl alcoholMFCD008706334-Hydroxymethyl-benzonitrileBenzonitrile, 4-(hydroxymethyl)-

Weitere Namen anzeigen

4-cyanobeznyl alcohol4-methylolbenzonitrileTranexamic Acid Impurity 13Benzonitrile,4-(hydroxyMethyl)-4-(Hydroxymethyl)benzonitrile 95%4-(hydroxymethyl)benzenecarbonitrile4-((N-nitrosoacetamido)methyl)benzoic acid

4-hydroxymethylbenzonitrile4(hydroxymethyl)-benzonitrile4-(hydroxymethyl)-benzonitrileAKOS000249162SY025114F0001-01014-cyanobenzenemethanol4-cyanobenzenemeth

Datenbank-Bezeichner

CAS: 874-89-5
PubChem CID: 160549
DTXSID: DTXSID90236331
ChEBI: CHEBI:156307
EC Number: 628-080-8
Nikkaji: J315.835G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,1
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

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 39 · 39-43 °C(lit.)
Siedepunkt: 203 °C · 203 °C(Press: 53 Torr)
Dichte: 1.16 · 1.16±0.1 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 13.99 · 13.99±0.10(Predicted)
Wasserlöslichkeit: Insoluble in water.
BRN: 2206193 · 2206193
InChI: 1S/C8H7NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,10H,6H2
InChIKey: XAASLEJRGFPHEV-UHFFFAOYSA-N
SMILES: OCc1ccc(cc1)C#N

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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

F: 10
wgk: 3
ridadr: 3439
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-36
hazard_class: 6.1
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3