CAS 40817-08-1 4-Cyano-4'-pentylbiphenyl (HCID 92319)

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Basic information

CAS: 40817-08-1
Standard SMILES: CCCCCc1ccc(-c2ccc(C#N)cc2)cc1
InChIKey: HHPCNRKYVYWYAU-UHFFFAOYSA-N
Molecular formula: C18H19N
Average molar mass: 249.3 g/mol
Monoisotopic mass: 249.15174961

Names & identifiers

Preferred name: 4-Cyano-4'-pentylbiphenyl
IUPAC: 4-(4-pentylphenyl)benzonitrile
English name: 4-Cyano-4'-pentylbiphenyl
Molecular formula: C18H19N
Molecular weight: 249.35

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 5.4
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 19
Formal charge: 0
Complexity: 284

Physicochemical properties

Melting point: 34 °C · 34 °C
Boiling point: 140 · 140-150 °C0.5 mm Hg(lit.)
Density: 1.008 g/mL · 1.008 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.532(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: liquid crystal (nematic)
color: Off-White
Water Solubility: 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 DataBase Reference: 40817 · 40817-08-1(CAS DataBase Reference)
FDA UNII: 2 R6RYG3ZGM · 2R6RYG3ZGM

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)

Regulatory information

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

Safety data

Chemistry & industry

Uses & manufacturing

General Manufacturing Information[1,1'-Biphenyl]-4-carbonitrile, 4'-pentyl-: ACTIVE

Applications · 3 items

Uses4-Cyano-4'-n-pentylbiphenyl is used in the preparation of 4'-pentylbiphenyl-4-carboxylic acid by acidic hydrolysis using sulfuric acid as a reagent.

UsesIntermediates of Liquid Crystals

General Description4′-Pentyl-4-biphenylcarbonitrile (5CB) is a nematic liquid crystal. 5CB undergoes phase transition from crystalline to nematic then to isotropic state at 18oC and 35oC respectively. It may be produced by modifying biphenyl.2