N-(3-chloro-2-methylphenyl)benzamide

m 792

Formula: C14H12ClNO

Canonical Smiles: O=C(c1ccccc1)Nc1cccc(c1C)Cl

Inchi: InChI=1S/C14H12ClNO/c1-10-12(15)8-5-9-13(10)16-14(17)11-6-3-2-4-7-11/h2-9H,1H3,(H,16,17)

Inchikey: YYBZYCYXYZUIHL-UHFFFAOYSA-N

Mass: 245.06

Crosslinks: Pubchem

Publication (11 months ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/YYBZYCYXYZUIHL-UHFFFAOYSA-N.1

Characterization

Thumb ir f r chemotion

IR

IR (ATR, diamond), v = 3242, 1647, 1593, 1578, 1513, 1488, 1460, 1435, 1381, 1293, 1187, 1117, 1073, 1015, 975, 922, 891, 864, 798, 773, 708, 689, 633, 550, 417 cm-1.

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

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NMR/1H/CDCl3/250

1H NMR (250 MHz, CDCl3, ppm), δ =  2.36 (m, 3 H), 7.13 - 7.21 (m, 1 H), 7.24 - 7.29 (m, 1 H), 7.46 - 7.61 (m, 3 H), 7.73 (dd, J = 7.9, J = 1.2 Hz, 1 H), 7.80 (s, 1 H), 7.86 - 7.92 (m, 2 H).

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

Thumb masse f r chemotion

Mass/EI

EI-MS (70 eV, 100 °C), m/z (%) = 245/247 (37/13), 105 (100), 77 (29).

HRMS (C14H13O1N1Cl1): calc. 245.0602 found 245.0601

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

Thumb sgv1308 13c

NMR/13C/CDCl3/62.5

13C NMR (63 MHz, CDCl3, ppm), δ = 14.8, 122.6, 126.6, 127.0, 127.1 (2 C), 128.9 (s, 2 C), 132.1, 132.8, 134.5, 134.9, 136.8, 165.8.

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


Publication (12 months ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/YYBZYCYXYZUIHL-UHFFFAOYSA-N

Characterization

Thumb masse f r chemotion

Mass/EI

EI-MS (70 eV, 100 °C), m/z (%) = 245/247 (37/13), 105 (100), 77 (29).

HRMS (C14H13O1N1Cl1): calc. 245.0602 found 245.0601

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

Thumb sgv1308 13c

NMR/13C//63

13C NMR (63 MHz, CDCl3, ppm), δ = 14.8, 122.6, 126.6, 127.0, 127.1 (2 C), 128.9 (s, 2 C), 132.1, 132.8, 134.5, 134.9, 136.8, 165.8.

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

Thumb 1308 1h

NMR/1H/CDCl3/250

1H NMR (250 MHz, CDCl3, ppm), δ =  2.36 (m, 3 H), 7.13 - 7.21 (m, 1 H), 7.24 - 7.29 (m, 1 H), 7.46 - 7.61 (m, 3 H), 7.73 (dd, J = 7.9, J = 1.2 Hz, 1 H), 7.80 (s, 1 H), 7.86 - 7.92 (m, 2 H).

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

Thumb ir f r chemotion

IR

IR (ATR, diamond), v = 3242, 1647, 1593, 1578, 1513, 1488, 1460, 1435, 1381, 1293, 1187, 1117, 1073, 1015, 975, 922, 891, 864, 798, 773, 708, 689, 633, 550, 417 cm-1.

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


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