(E)-1-(2-fluorophenyl)-3,3-diisopropyltriaz-1-ene

m 37

Formula: C12H18FN3

Canonical Smiles: CC(N(C(C)C)/N=N/c1ccccc1F)C

Inchi: InChI=1S/C12H18FN3/c1-9(2)16(10(3)4)15-14-12-8-6-5-7-11(12)13/h5-10H,1-4H3/b15-14+

Inchikey: HMWCJYSTQUMNPF-CCEZHUSRSA-N

Mass: 223.15

Publication (over 3 years ago)

Authors:

Andreas Hafner

Affiliation:

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

DOI: 10.14272/HMWCJYSTQUMNPF-CCEZHUSRSA-N

Characterization

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Rf - fluorine NMR

19F NMR (367 MHz, CDCl3, ppm), δ = –128.59 (s, 1 F).

DOI: 10.14272/HMWCJYSTQUMNPF-CCEZHUSRSA-N/Rf

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NMR/1H/CDCL3/400

1H NMR (400 MHz, CDCl3, ppm), δ= 1.20–1.45 (m, 12 H, CH3), 4.02 (bs, 1 H, CH), 5.33 (bs, 1 H, CH), 7.01–7.12 (m, 3 H, Ar), 7.42–7.49 (m, 1 H, Ar).

DOI: 10.14272/HMWCJYSTQUMNPF-CCEZHUSRSA-N/NMR/1H/CDCL3/400

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NMR/13C/CDCL3/100

13C-NMR (100 MHz, CDCl3, ppm), δ = 19.3 (2 C, CH3), 23.9 (2 C, CH3), 46.1 (CH), 49.0 (CH), 116.1 (d, J = 20.0 Hz), 119.0 (d, J = 2.0 Hz), 123.9 (d, J = 3.7 Hz), 125.2 (d, J = 7.7 Hz), 139.8 (Cquart, d, J = 7.4 Hz), 156.3 (Cquart, d, J = 248.5 Hz).

DOI: 10.14272/HMWCJYSTQUMNPF-CCEZHUSRSA-N/NMR/13C/CDCL3/100

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IR

IR (ATR) ν˜ = 2976 (w), 2934 (w), 2872 (vw), 1582 (w), 1486 (m), 1454 (w), 1399 (m), 1369 (m), 1268 (m), 1233 (m), 1209 (m), 1182 (w), 1148 (m), 1103 (m), 1028 (m), 933 (w), 915 (w), 888 (w), 854 (vw), 817 (m), 748 (m), 731 (m), 632 (w), 589 (w), 564 (w), 529 (w), 504 (w), 471 (w), 426 (vw) cm–1.

DOI: 10.14272/HMWCJYSTQUMNPF-CCEZHUSRSA-N/IR

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Mass/EI

MS (EI), m/z (%): 223 (23), 123 (68), 100 (22), 95 (100). – HRMS (C12H18FN3): calc 223.1485; found 223.1485

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

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TLC

Rf = 0.63 (cyclohexane/ethyl acetate, 25:1).

DOI: 10.14272/HMWCJYSTQUMNPF-CCEZHUSRSA-N/TLC


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