p-Phenylbenzonitril

(1,1'-Biphenyl)-4-carbonitrile

HCID 18021

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Grundinformationen

CAS: 2920-38-9
Standard-SMILES: N#Cc1ccc(-c2ccccc2)cc1
InChIKey: BPMBNLJJRKCCRT-UHFFFAOYSA-N
Summenformel: C13H9N
Durchschnittliche Molmasse: 179,22 g/mol
Monoisotopische Masse: 179,07349929

Namen und Bezeichner

Bevorzugter Name: (1,1'-Biphenyl)-4-carbonitrile
IUPAC: 4-phenylbenzonitrile
Lokaler Name: p-Phenylbenzonitril
Englischer Name: 4-Cyanobiphenyl
Summenformel: C13H9N
Molmasse: 179.22

Namen und Synonyme

4-CYANOBIPHENYL2920-38-9[1,1'-Biphenyl]-4-carbonitrilep-Phenylbenzonitrilep-Cyanobiphenyl(1,1'-Biphenyl)-4-carbonitrileEINECS 220-860-2NSC 176013DTXSID0062713EC 220-860-2RefChem:391093DTXCID9037953

Weitere Namen anzeigen

4-Cyanobiphenly4-BiphenylnitrileCYANOBIPHENYL, 4-4-CYANOBIPHENYL 97%4-Cyanobiphenyl,95%

220-860-2InChI=1/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-94-Phenylbenzonitrile4-Biphenylcarbonitrile4-CyanodiphenylBiphenyl-4-carbonitrileMFCD000018214-Biphenylcarboxylic acid nitrile

Datenbank-Bezeichner

CAS: 2920-38-9
PubChem CID: 18021
DTXSID: DTXSID0062713
UNII: BSS95EC67C
EC Number: 220-860-2
Nikkaji: J306.849H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 211

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 85 · 85-87 °C(lit.)
Siedepunkt: 193 °C · 193°C 20mm
Dichte: 1.1255 · 1.1255 (rough estimate)
Dampfdruck: 0.013 · 0.013-0.03Pa at 25℃
Brechungsindex: 1.727 · 1.7270 (estimate)
Flammpunkt: 110 ° · >110°(230°F)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
Wasserlöslichkeit: limited soluble
BRN: 1907924 · 1907924
InChI: 1S/C13H9N/c14-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H
InChIKey: BPMBNLJJRKCCRT-UHFFFAOYSA-N
SMILES: N#Cc1ccc(cc1)-c2ccccc2
LogP: 3.3 · 3.3-3.77 at 25℃
CAS Datenbank: 2920 · 2920-38-9(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Biphenylcarbonitrile(2920-38-9)
EPA chemische Informationen: 1 · [1,1'-Biphenyl]-4-carbonitrile (2920-38-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (30.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 154 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 05-06-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/20254

Hazard Classes and CategoriesAcute Tox. 4 (30.5%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3439 6.1/PG 3
hs_code: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 36/37-36/37/39-26-22
hazard_class: 6.1
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral