(E)-methyl 2-(1,3-dithian-2-ylidene)-2-((4-fluorophenyl)diazenyl)acetate

m 77

Formula: C13H13FN2O2S2

Canonical Smiles: COC(=O)C(=C1SCCCS1)/N=N/c1ccc(cc1)F

Inchi: InChI=1S/C13H13FN2O2S2/c1-18-12(17)11(13-19-7-2-8-20-13)16-15-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3/b16-15+

Inchikey: AMXISWHLIUERHQ-FOCLMDBBSA-N

Mass: 312.04

Publication (over 3 years ago)

Authors:

Bettina Stanek

Affiliation:

Karlsruhe Institute of Technology, Institute of Organic Chemistry (Stefan Bräse Group)

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N.1

Characterization

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NMR/19F/CDCl3/367

19F NMR (CDCl3, 376 MHz, H-decoupled) δ = -110.2 ppm. 

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N/NMR/19F/CDCl3/367


Publication (over 3 years ago)

Authors:

Bettina Stanek

Affiliation:

Karlsruhe Institute of Technology, Institute of Organic Chemistry (Stefan Bräse Group)

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N

Characterization

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NMR/1H/CDCL3/250

1H NMR (CDCl3, 250 MHz, δ) = 7.74 (ddd, J = 8.4, 5.3, 2.6 Hz, 2 H), 7.14–7.04 (m, 2 H), 3.86 (s, 3 H), 2.99 (t, J = 6.8 Hz, 4 H), 2.27 (quin, J = 6.9 Hz, 2 H).

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N/NMR/1H/CDCL3/250

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NMR/13C/CDCl3/75

13C NMR (75.5 MHz, CDCl3, δ) = 24.7, 29.3 (2 C), 52.3, 116.0 (d, J = 22.9 Hz, 2 C), 124.6 (d, J = 8.8 Hz, 2 C), 142.3, 149.2 (d, J = 3.1 Hz), 159.9 (d, J = 266.2 Hz), 165.1, 166.0.

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N/NMR/13C/CDCl3/75

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IR

IR (ATR) = 3439, 3001, 2927, 2850, 1718, 1590, 1526, 1495, 1422, 1364, 1307, 1275, 1223, 1197, 1153, 1092, 1008, 981, 958, 909, 874, 841, 820, 758, 709, 523, 468 cm-1.

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N/IR

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Mass/EI

EI-MS (70 eV, 120 °C) = 312 (48), 265 (100), 191 (11), 123 (27), 95 (81), 75 (12). HRMS (C13H13FN2O2S2): calc. 312.0403, found: 312.0406.

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N/Mass/EI

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UV-VIS

UV/VIS (CHCl3): lambda max (log epsilon) =226 (3.9), 239 (3.9), 286 (3.8), 382 (4.2), 387 (4.2) nm.

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N/UV-VIS

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TLC

Rf 0.34 (cyclohexane : ethyl acetate, 4:1)

DOI: 10.14272/AMXISWHLIUERHQ-FOCLMDBBSA-N/TLC


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