2-Cyano-4'-methylbiphenyl

HCID 145512CAS 114772-53-1

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Grundinformationen

Standard-SMILES: Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: ZGQVZLSNEBEHFN-UHFFFAOYSA-N
Summenformel: C14H11N
Durchschnittliche Molmasse: 193,24 g/mol
Monoisotopische Masse: 193,08914935

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Cyano-4'-methylbiphenyl
IUPAC: 2-(4-methylphenyl)benzonitrile
Englischer Name: 4'-Methyl-2-cyanobiphenyl
Summenformel: C14H11N
Molmasse: 193.24

Namen und Synonyme

114772-53-12-Cyano-4'-methylbiphenyl4'-Methylbiphenyl-2-carbonitrileDTXSID0057623O417TI15TADTXCID1031412RefChem:506204422-310-94'-Methyl-2-cyanobiphenyl4'-Methyl-[1,1'-biphenyl]-2-carbonitrile2-(4-methylphenyl)benzonitrile2'-Cyano-4-methylbiphenyl

Weitere Namen anzeigen

OTBN2MPPCAKOS BAR-1203SartandiphenylSartanbiphenylmethyl diphenyl-2-cyanobiphenyL2-tolylbenzonitrile

2-cyano-4'-methyl biphenyl2-(p-tolyl)benzonitrile[1,1'-Biphenyl]-2-carbonitrile, 4'-methyl-MFCD001518054'-Methyl-2-biphenylcarbonitrileValsartan Impurity 344'-Methyl[1,1'-biphenyl]-2-carbonitrile4\'-Methyl-2-cyanobiphenyl

Datenbank-Bezeichner

CAS: 114772-53-1
PubChem CID: 145512
DTXSID: DTXSID0057623
ChEMBL: CHEMBL3187557
UNII: O417TI15TA
EC Number: 422-310-9、601-326-1
Nikkaji: J305.971E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 241

Physikochemische Eigenschaften

Schmelzpunkt: 49 °C · 49 °C
Siedepunkt: 320 °C · >320°C
Dichte: 1 · 1,17 g/cm3
Dampfdruck: 0.014 Pa · 0.014Pa at 20℃
Flammpunkt: 320 °C · >320°C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
Farbe: Off-white to beige
BRN: 3605954 · 3605954
InChI: InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
InChIKey: ZGQVZLSNEBEHFN-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(C)C=C2)=CC=CC=C1C#N
LogP: 3.5 at · 3.5 at 23℃
CAS Datenbank: 114772 · 114772-53-1(CAS DataBase Reference)
NIST chemische Informationen: 2 · Benzonitrile, 2-(4-methylphenyl)-(114772-53-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 80 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 22-11-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/15054

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 27075000
risk_code: 20/21/22-36/37/38-48/25/62/51/53-22
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 22-26-36/37/39-36/37/45/57-20-36
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4'-Methylbiphenyl-2-carbonitrile is an intermediate in the synthesis of glycogen synthase kinase-3 inhibitors with a selective sting for glycogen synthase kinase 3α.