6-[4-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate

• ChemBase ID: 139308
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: CC(=C)C(=O)OCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(cc1)OCCCCCCOC(=O)C(=C)C
• InChI: InChI=1S/C23H25NO3/c1-18(2)23(25)27-16-6-4-3-5-15-26-22-13-11-21(12-14-22)20-9-7-19(17-24)8-10-20/h7-14H,1,3-6,15-16H2,2H3
• InChIKey: JJJGWRPDCQICFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
• IUPAC Traditional name: 6-[4-(4-cyanophenyl)phenoxy]hexyl 2-methylprop-2-enoate
• Synonyms: 6-[4-(4-Cyanophenyl)phenoxy]hexyl methacrylate; 6-[4-(4-氰基苯基)苯氧基]己基甲基丙烯酸酯

Database IDs

• CAS Number: 117318-91-9
• MDL Number: MFCD04039977
• PubChem SID: 24881220; 162233556
• PubChem CID: 4246602

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.921556
• LogD (pH = 7.4): 5.921556
• Log P: 5.921556
• Molar Refractivity: 106.5396 cm^3
• Polarizability: 42.75463 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 73-76 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21-25-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H314-H332
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2923 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C23H25NO3

DETAILS

Sigma Aldrich - 588474

Application
Used in the synthesis of side chain liquid crystalline homopolymers and block copolymers with the cyanobiphenyl group as the mesogen.1,2
Packaging
500 mg in glass bottle