4′-Butyl-4-cyanobiphenyl
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4′-Butyl-4-cyanobiphenyl
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CAS No:
52709-83-8
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Formula:
C17H17N
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Chemical Name:
4′-Butyl-4-cyanobiphenyl
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Synonyms:
[1,1′-Biphenyl]-4-carbonitrile,4′-butyl-;4′-Butyl[1,1′-biphenyl]-4-carbonitrile;4′-Butyl-4-biphenylcarbonitrile;4′-n-Butyl-4-cyanobiphenyl;4′-Butyl-4-cyanobiphenyl;CB 4 (liquid crystal);4-Butyl-4′-cyanobiphenyl;4-Cyano-4′-n-butylbiphenyl;CB 4;4-Butyl-4′-cyano-1,1′-biphenyl;4CB;4-Cyano-4′-butylbiphenyl;4-Cyano-4′-butyl-1,1′-biphenyl
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CAS No:
Safety Information
III
6.1
3276
R20/21/22
S26-S36/37/39
P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P501
H302+H312+H332
|Warning|H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]|P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4′-Butyl-4-cyanobiphenyl Use and Manufacturing
General procedure: The first reaction stage was carried out in a similar manner as described earlier:1 metallic sodium (237 mg, 10.3 mmol) was added to a stirred suspension of dinitrile 1 (640 mg, 5.0 mmol) in liquid ammonia (40-50 mL) at -33 under an atmosphere of evaporating ammonia. The mixture was kept for 5 min thus providing a dark-brown suspension of the dianion 12- salt. Monocarbonitrile 2 (10.0 mmol) was added to a stirred suspension of 12- salt and the reaction mixture was stirred for 1.5 h at -33 , then the alkyl halide 6 (10 mmol) was added and stirring was continued for 1.5 h. Then Et2O (ca. 30 mL) was added and the reaction mixture was put into contact with air. The stirring was continued until the ammonia was evaporated completely and room temperature was reached. Water (ca. 30 mL) was poured onto the residue to dissolve inorganic salts. The Et2O layer was separated, the products from the water fraction were extracted with Et2O (3 × 30 mL). The combined organic extract was washed with brine, dried with MgSO4, the desiccant was filtered off and the solvent was removed. The crude residue was analyzed by 1H NMR spectroscopy and GC-MS. Then the excess of alkyl halide, benzonitrile 2 and partially products 7-9 were distilled under reduced pressure with heating to 70-80C. The pure products were isolated via preparative TLC on glass plates with a fixed layer of silica gel (60 PF254, Merck) and hexane/Et2O mixture (10 vol % of Et2O) as eluent.
Intermediates of Liquid Crystals
[1,1'-Biphenyl]-4-carbonitrile, 4'-butyl-: ACTIVE
Computed Properties
Molecular Weight:235.32
XLogP3:5.1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:235.136099547
Monoisotopic Mass:235.136099547
Topological Polar Surface Area:23.8
Heavy Atom Count:18
Complexity:271
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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