(E)-1-(1-(1,3-dithian-2-ylidene)propyl)-2-(4-fluorophenyl)diazene

m 26

Formula: C13H15FN2S2

Canonical Smiles: CCC(=C1SCCCS1)/N=N/c1ccc(cc1)F

Inchi: InChI=1S/C13H15FN2S2/c1-2-12(13-17-8-3-9-18-13)16-15-11-6-4-10(14)5-7-11/h4-7H,2-3,8-9H2,1H3/b16-15+

Inchikey: WYTXTCCQUJCGJW-FOCLMDBBSA-N

Mass: 282.07

Publication (over 3 years ago)

Authors:

Bettina Stanek

Affiliation:

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

DOI: 10.14272/WYTXTCCQUJCGJW-FOCLMDBBSA-N.1

Characterization

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NMR/19F/CDCl3/367

19F NMR (CDCl3, 376 MHz, H-decoupled) δ = -112.1 ppm.

DOI: 10.14272/WYTXTCCQUJCGJW-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/WYTXTCCQUJCGJW-FOCLMDBBSA-N

Characterization

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NMR/1H/CDCL3/300

1H NMR (300 MHz, CDCl3, ppm), δ = 0.98 (t, J = 7.4 Hz, 3 H, CH3), 2.15 (quin, J = 6.8 Hz, 2 H, CH2), 2.72 (q, J = 7.4 Hz, 2 H, CH2CH3), 2.99 (t, J = 6.8 Hz, 4 H, SCH2), 7.02-7.12 (m, 2 H, HAr), 7.70-7.79 (m, 2 H, HAr).

DOI: 10.14272/WYTXTCCQUJCGJW-FOCLMDBBSA-N/NMR/1H/CDCL3/300

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NMR/13C/CDCl3/75

13C NMR (62.5 MHz, CDCl3, δ) = 11.9, 20.5, 24.4, 28.6 (bs), 29.4 (bs), 115.9 (d, J = 22.7 Hz, 2 C), 124.4 (d, J = 8.5 Hz, 2 C), 150.2 (d, J = 3.1 Hz), 152.0 (bs), 152.6 (d, J = 1.1 Hz), 163.5 (d, J = 250 Hz)

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

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IR

IR (ATR, ν): 3444, 2959, 2922, 2869, 1715, 1590, 1526, 1492, 1456, 1428, 1384, 1365, 1320, 1303, 1279, 1225, 1184, 1074, 999, 950, 880, 837, 813, 714, 662, 637, 557, 516, 479 cm-1.

DOI: 10.14272/WYTXTCCQUJCGJW-FOCLMDBBSA-N/IR

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Mass/EI

EI (m/z (%), 70 eV, 50 °C): 282.0/284.0 (46/7) [M+], 235.0/237.0 (100/9), 109.0 (16), 95.0 (70), 85.0 (16). - HRMS (C13H15FN2S2): calc. 282.0661, found: 282.0663.

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

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Raman

Raman (Bruker-Multiram, 1064 nm, 500 mW) = 2928, 1602, 1509, 1430, 1386, 1346, 1324, 1305, 1258, 1215, 1185, 1157, 1136, 1006, 853, 815, 778, 681, 644, 552, 516, 479, 357 cm-1.

DOI: 10.14272/WYTXTCCQUJCGJW-FOCLMDBBSA-N/Raman

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UV-VIS

quant. UV/VIS (CH2Cl2): lambda-max (log epsilon) = 404 (4.1), 297 (3.9), 249 (4.4) nm.

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

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TLC

Rf = 0.57 (cyclohexane:ethyl actetate, 10:1)

DOI: 10.14272/WYTXTCCQUJCGJW-FOCLMDBBSA-N/TLC


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