4-Fluorobenzyl Cyanide
[CAS# 59-22-3]

Identification

• Name: 4-Fluorobenzyl Cyanide
• Synonyms: (11E,13R,18R,19E,39E,41R,46R,47E)-12,19,40,47-Tetraazaundecacyclo[47.7.1.1^2,10.1^21,25.1^34,38.0^3,8.0^13,18.0^24,29.0^30,35.0^41,46.0^51,56]hexaconta-1(57),2,4,6,8,10(60),11,19,21(59),22,24 ,26,28,30,32,34(58),35,37,39,47,49,51,53,55-tetracosaen-22,37,57,60-tetrol; (11E,13R,18R,19E,39E,41R,46R,47E)-12,19,40,47-Tetraazaundecacyclo[47.7.1.1^2,10.1^21,25.1^34,38.0^3,8.0^13,18.0^24,29.0^30,35.0^41,46.0^51,56]hexaconta-1(57),2,4,6,8,10(60),11,19,21(59),22,24 ,26,28,30,32,34(58),35,37,39,47,49,51,53,55-tetracosaene-22,37,57,60-tetrol; (11E,13R,18R,19E,39E,41R,46R,47E)-12,19,40,47-Tétraazaundécacyclo[47.7.1.1^2,10.1^21,25.1^34,38.0^3,8.0^13,18.0^24,29.0^30,35.0^41,46.0^51,56]hexaconta-1(57),2,4,6,8,10(60),11,19,21(59),22,24 ,26,28,30,32,34(58),35,37,39,47,49,51,53,55-tétracosaène-22,37,57,60-tétrol
• Molecular Formula: C₅₆H₄₈N₄O₄
• Molecular Weight: 841.00
• CAS Registry Number: 59-22-3
• SMILES: c1cc2c(c-3c(c(c2)/C=N/[C@H]4[C@H](/N=C/c5c(cc6c(cccc6c5)-c7c8c(cc(c(c8)O)/C=N/[C@H]9[C@H](/N=C/c2c(c3c3c(c2)cccc3)O)CCCC9)ccc7)O)CCCC4)O)cc1
• InChI: 1S/C56H48N4O4/c61-51-27-45-35-13-9-17-43(45)44-18-10-14-36-24-38(52(62)28-46(36)44)30-58-48-20-6-8-22-50(48)60-32-40-26-34-12-2-4-16-42(34)54(56(40)64)53-41-15-3-1-11-33(41)25-39(55(53)63)31-59-49-21-7-5-19-47(49)57-29-37(51)23-35/h1-4,9-18,23-32,47-50,61-64H,5-8,19-22H2/b57-29+,58-30+,59-31+,60-32+/t47-,48-,49-,50-/m1/s1
• InChIKey: GMIBYLKBWKOXDO-GLHWYBLBSA-N

Properties

• Density: 1.3±0.1g/cm³ (Cal.)