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

m 36

Formula: C12H18ClN3

Canonical Smiles: CC(N(C(C)C)/N=N/c1ccccc1Cl)C

Inchi: InChI=1S/C12H18ClN3/c1-9(2)16(10(3)4)15-14-12-8-6-5-7-11(12)13/h5-10H,1-4H3/b15-14+

Inchikey: SNZVSILCRACJKX-CCEZHUSRSA-N

Mass: 239.12

Publication (almost 4 years ago)

Authors:

Andreas Hafner

Affiliation:

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

DOI: 10.14272/SNZVSILCRACJKX-CCEZHUSRSA-N

Characterization

Nopreview

NMR/1H/CDCL3/400

1H NMR (400 MHz, CDCl3, ppm), δ = 1.33–1.34 (m, 12 H, CH3), 4.04 (bs, 1 H, CH), 5.23 (bs, 1 H, CH), 7.02–7.06 (m, 1 H, Ar), 7.19–7.23 (m, 1 H, Ar), 7.39–7.41 (m, 1 H, Ar), 7.44–7.47 (m, 1 H, Ar).

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

Nopreview

NMR/13C/CDCL3/100

13C NMR (100 MHz, CDCl3, ppm), δ = 19.0 (CH3, 2 C), 23.7 (CH3, 2 C), 47.0 (CH), 49.7 (CH), 118.2, 125.2, 126.9, 129.1 (Cquart), 129.9, 147.9 (Cquart).

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

Nopreview

IR

IR (Film): ν˜ = 3443 (vw), 2975 (w), 2934 (w), 1594 (vw), 1499 (m), 1468 (w), 1435 (m), 1405 (m), 1366 (w), 1297 (w), 1265 (w), 1215 (m), 1187 (w), 1142 (w), 1098 (w), 1032 (w), 915 (vw), 589 (vw), 838 (w), 804 (vw), 732 (vw), 639 (vw), 602 (vw), 537 (vw), 519 (vw), 408 (vw) cm–1.

DOI: 10.14272/SNZVSILCRACJKX-CCEZHUSRSA-N/IR

Nopreview

Mass/EI

MS (70 eV) m/z (%): 223 (26), 123 (41), 100 (12), 95 (100). – HRMS (C12H18FN3): calc 223.1484; found 223.1483.

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

Nopreview

TLC

Rf = 0.67 (cyclohexane/ethyl acetate, 10:1).

DOI: 10.14272/SNZVSILCRACJKX-CCEZHUSRSA-N/TLC


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