4'-Pentyl[1,1'-biphenyl]-4-carbonitril

4-Cyano-4'-pentylbiphenyl

HCID 92319

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Grundinformationen

CAS: 40817-08-1
Standard-SMILES: CCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: HHPCNRKYVYWYAU-UHFFFAOYSA-N
Summenformel: C18H19N
Durchschnittliche Molmasse: 249,3 g/mol
Monoisotopische Masse: 249,15174961

Namen und Bezeichner

Bevorzugter Name: 4-Cyano-4'-pentylbiphenyl
IUPAC: 4-(4-pentylphenyl)benzonitrile
Lokaler Name: 4'-Pentyl[1,1'-biphenyl]-4-carbonitril
Englischer Name: 4-Cyano-4'-pentylbiphenyl
Summenformel: C18H19N
Molmasse: 249.35

Namen und Synonyme

40817-08-14-Cyano-4'-pentylbiphenyl[1,1'-Biphenyl]-4-carbonitrile, 4'-pentyl-p-Cyano-p'-pentylbiphenyl4-n-pentyl-4'-cyanobiphenyl2R6RYG3ZGM4'-Pentyl[1,1'-biphenyl]-4-carbonitrile(1,1'-Biphenyl)-4-carbonitrile, 4'-pentyl-DTXSID30682554'-Pentyl(1,1'-biphenyl)-4-carbonitrileRefChem:98646DTXCID4039817

Weitere Namen anzeigen

5CBCB5RO-CM-51154-Cyano-4'-pentyLTIMTEC-BB SBB008542Amyl biphenyl nitrile4-AMYL-4'-CYANOBIPHENYL4-cyano-4-pentylbiphenyPentyl biphenyl nitrile

255-093-24'-Pentyl-[1,1'-biphenyl]-4-carbonitrile4-Cyano-4'-n-pentylbiphenyl4-(4-pentylphenyl)benzonitrile4'-Pentyl-4-biphenylcarbonitrile4-Pentyl-4'-cyanobiphenylMFCD000363504'-pentylbiphenyl-4-carbonitrile

Datenbank-Bezeichner

CAS: 40817-08-1
PubChem CID: 92319
DTXSID: DTXSID3068255
UNII: 2R6RYG3ZGM
EC Number: 255-093-2
Nikkaji: J21.996G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,4
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 5
Schwere Atome: 19
Formalladung: 0
Komplexität: 284

Physikochemische Eigenschaften

Schmelzpunkt: 34 °C · 34 °C
Siedepunkt: 140 · 140-150 °C0.5 mm Hg(lit.)
Dichte: 1.008 g/mL · 1.008 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.532(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: liquid crystal (nematic)
Farbe: Off-White
Wasserlöslichkeit: insoluble
InChI: InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3
InChIKey: HHPCNRKYVYWYAU-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(CCCCC)C=C2)=CC=C(C#N)C=C1
CAS Datenbank: 40817 · 40817-08-1(CAS DataBase Reference)
NIST chemische Informationen: 1 · [1,1'-Biphenyl]-4-carbonitrile, 4'-pentyl-(40817-08-1)
EPA chemische Informationen: 1 · [1,1'-Biphenyl]-4-carbonitrile, 4'-pentyl- (40817-08-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (83.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (83.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (74.5%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (16.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (74.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (83.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (74.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory InformationChemical: [1,1'-Biphenyl]-4-carbonitrile, 4'-pentyl-

Hazard Classes and CategoriesAcute Tox. 4 (83.6%)；Acute Tox. 4 (83.6%)；Skin Irrit. 2 (74.5%)；Skin Sens. 1 (16.4%)；Eye Irrit. 2 (74.5%)；Acute Tox. 4 (83.6%)；STOT SE 3 (74.5%)