N-(2-iodophenyl)-4-methoxybenzamide

m 789

Formula: C14H12INO2

Canonical Smiles: COc1ccc(cc1)C(=O)Nc1ccccc1I

Inchi: InChI=1S/C14H12INO2/c1-18-11-8-6-10(7-9-11)14(17)16-13-5-3-2-4-12(13)15/h2-9H,1H3,(H,16,17)

Inchikey: UBJYIVHFTRDSIA-UHFFFAOYSA-N

Mass: 352.99

Crosslinks: Pubchem

Publication (about 2 months ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N.1

Characterization

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IR

IR (ATR, diamond), v = 3260, 1642, 1605, 1572, 1519, 1501, 1430, 1295, 1251, 1175, 1103, 1015, 907, 840, 813, 790, 764, 750, 698, 651, 620, 579, 530, 513, 450, 433 cm-1.

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/IR.1

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Mass/EI

EI-MS (70 eV, 140 °C), m/z (%) = 353 (30), 226 (47), 135 (100).

HRMS (C14H13O1N1Cl1): calc. 353.9907 found 353.9907.

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/Mass/EI.1

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NMR/1H/CDCl3/250

1H NMR (250 MHz, CDCl3, ppm), δ = 3.88 (s, 3 H), 6.83 - 6.91 (m, 1 H), 6.97 - 7.05 (m, 2 H), 7.35 - 7.44 (m, 1 H), 7.81 (dd, J = 7.9 Hz, J = 1.5 Hz, 1 H), 7.90 - 7.98 (m, 2 H), 8.23 (br. s., 1 H), 8.45 (dd, J = 8.4 Hz, J =1.7 Hz, 1 H).

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/NMR/1H/CDCl3/250.1

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NMR/13C/CDCl3/62.5

13C NMR (62.5 MHz, CDCl3, ppm), δ = 55.4, 90.2, 114.1 (2 C), 121.6, 125.7, 126.6, 129.0 (2 C), 129.3, 138.4, 138.7, 162.7, 164.7 .

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5.1


Publication (about 2 months ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N

Characterization

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IR

IR (ATR, diamond), v = 3260, 1642, 1605, 1572, 1519, 1501, 1430, 1295, 1251, 1175, 1103, 1015, 907, 840, 813, 790, 764, 750, 698, 651, 620, 579, 530, 513, 450, 433 cm-1.

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/IR.1

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NMR/13C//63

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/NMR/13C//63.1

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NMR/1H//250

1H NMR (250 MHz, CDCl3, ppm), δ = 3.88 (s, 3 H), 6.83 - 6.91 (m, 1 H), 6.97 - 7.05 (m, 2 H), 7.35 - 7.44 (m, 1 H), 7.81 (dd, J = 7.9 Hz, J = 1.5 Hz, 1 H), 7.90 - 7.98 (m, 2 H), 8.23 (br. s., 1 H), 8.45 (dd, J = 8.4 Hz, J =1.7 Hz, 1 H).

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/NMR/1H//250.1

Thumb 1377masse f r chemotion

Mass/EI

EI-MS (70 eV, 140 °C), m/z (%) = 353 (30), 226 (47), 135 (100).

HRMS (C14H13O1N1Cl1): calc. 353.9907 found 353.9907.

DOI: 10.14272/UBJYIVHFTRDSIA-UHFFFAOYSA-N/Mass/EI.1


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