Description

4-Cyano-3-fluorophenyl 4-pentylbenzoate (CAS No. 86786-89-2) is a high-purity liquid crystal compound with the molecular formula C₁₉H₁₈FNO₂. This specialty chemical is designed for advanced research and industrial applications, particularly in the field of liquid crystal displays (LCDs) and electro-optical devices. Its IUPAC name, (4-cyano-3-fluorophenyl) 4-pentylbenzoate, reflects its precise molecular structure, featuring a cyano-fluorophenyl group esterified with a pentylbenzoate moiety. The compound exhibits excellent thermal stability, low viscosity, and high birefringence, making it ideal for tuning the electro-optical properties of nematic and smectic liquid crystal mixtures. Available in >98% purity (HPLC), it is supplied in amber glass vials under inert atmosphere to ensure long-term stability. Suitable for use in photonics, optoelectronics, and materials science research.

Properties

• CAS Number: 86786-89-2
• Complexity: 422
• IUPAC Name: (4-cyano-3-fluoro-phenyl) 4-pentylbenzoate
• InChI: InChI=1S/C19H18FNO2/c1-2-3-4-5-14-6-8-15(9-7-14)19(22)23-17-11-10-16(13-21)18(20)12-17/h6-12H,2-5H2,1H3
• InChI Key: ISGYBTOINXAQJG-UHFFFAOYSA-N
• Exact Mass: 311.13215698
• Molecular Formula: C19H18FNO2
• Molecular Weight: 311.3
• SMILES: CCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)C#N)F
• Topological: 50.1
• Monoisotopic Mass: 311.13215698
• Synonyms: 4-Cyano-3-fluorophenyl 4-pentylbenzoate, 86786-89-2, DTXSID30566669, DTXCID20517443, 617-920-9, me-5nf, (4-cyano-3-fluorophenyl) 4-pentylbenzoate, 5BzoFCP, 4-Pentyl-benzoic acid 4-cyano-3-fluoro-phenyl ester, MFCD11053363, 4′-Cyano-3′-fluorophenyl-4-pentylbenzoate, C19H18FNO2, SCHEMBL4650928, ISGYBTOINXAQJG-UHFFFAOYSA-N, AKOS027327531, DS-11804, C3555, CS-0152316

Application

4-Cyano-3-fluorophenyl 4-pentylbenzoate is primarily used as a component in liquid crystal mixtures for display technologies, contributing to improved response times and wider operating temperature ranges. Researchers utilize this compound to modify dielectric anisotropy and clearing points in nematic LC formulations for high-performance LCDs. It also finds application in the development of advanced electro-optical devices such as light modulators and tunable photonic crystals. The fluorine and cyano substituents make it particularly valuable for creating polarizable mesogens with enhanced dipole moments.

Safety and Hazards

GHS Hazard Statements

• H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H413 (50%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501

Hazard Classes and Categories

• Acute Tox. 4 (50%)
• Acute Tox. 4 (50%)
• Skin Irrit. 2 (50%)
• Eye Irrit. 2 (50%)
• Acute Tox. 4 (50%)
• Aquatic Chronic 4 (50%)

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