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

m 88

Formula: C12H13FN2S2

Canonical Smiles: Fc1ccc(cc1)/N=N/C(=C1SCCCS1)C

Inchi: InChI=1S/C12H13FN2S2/c1-9(12-16-7-2-8-17-12)14-15-11-5-3-10(13)4-6-11/h3-6H,2,7-8H2,1H3/b15-14+

Inchikey: VVQIMIBWQDHGRR-CCEZHUSRSA-N

Mass: 268.05

Publication (over 3 years ago)

Authors:

Bettina Stanek

Affiliation:

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

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N.1

Characterization

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NMR/19F/CDCl3/367

19F NMR (CDCl3, 376 MHz, H-decoupled) δ = -112.0 ppm.

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-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/VVQIMIBWQDHGRR-CCEZHUSRSA-N

Characterization

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NMR/1H/CDCl3/400

1H NMR (CDCl3, 400 MHz, δ) = 7.82–7.73 (m, 2H), 7.14–7.06 (m, 2H), 3.13 (t, J = 6.8 Hz, 2H), 3.03 (t, J = 6.8 Hz, 2H), 2.26 (quin., J = 6.8 Hz, 2H), 2.14 (s, 3H).

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N/NMR/1H/CDCl3/400

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NMR/13C/CDCl3/100

13C NMR (100 MHz, CDCl3, δ) = 13.1, 24.4, 28.5, 29.4, 115.9 (d, 2J = 22.8 Hz, 2 C), 124.4 (d, 3J = 8.6 Hz, 2 C), 147.3, 150.2 (d, 4J = 3.0 Hz), 151.9, 163.4 (d, 1J = 249.6 Hz).

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N/NMR/13C/CDCl3/100

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IR

IR (ATR) = 2915, 1654, 1588, 1504, 1490, 1422, 1384, 1358, 1301, 1254, 1202, 1180, 1089, 1026, 1004, 956, 913, 834, 794, 734, 712, 656, 583, 556, 516, 475, 404 cm-1.

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N/IR

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Mass/EI

EI-MS (70 eV, 70 °C) = 268 (54) [M+], 221 (100), 201 (22), 109 (21), 95 (63), 71 (19).

HRMS (C12H13FN2S2): calc. 268.0499, found: 268.0501.

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N/Mass/EI

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Raman

Raman (Bruker-Multiram, 1064 nm, 150 mW) = 3064, 2930, 1591, 1540, 1495, 1428, 1384, 1363, 1305, 1260, 1214, 1186, 1176, 1137, 1032, 1007, 926, 888, 798, 641, 613, 555, 478, 423, 219, 164 cm-1.

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N/Raman

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UV-VIS

UV/VIS (CHCl3): lambda max (log epsilon) = 283 (3.9), 382 (4.1), 402 (4.2) nm.

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N/UV-VIS

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TLC

Rf = 0.69 (cyclohexane : ethyl acetate, 4:1)

DOI: 10.14272/VVQIMIBWQDHGRR-CCEZHUSRSA-N/TLC


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