4-bromo-N-propan-2-ylbenzamide

m 860

Formula: C10H12BrNO

Canonical Smiles: CC(NC(=O)c1ccc(cc1)Br)C

Inchi: InChI=1S/C10H12BrNO/c1-7(2)12-10(13)8-3-5-9(11)6-4-8/h3-7H,1-2H3,(H,12,13)

Inchikey: PWXNCWKINUCUPV-UHFFFAOYSA-N

Mass: 241.01

Crosslinks: Pubchem

Publication (almost 2 years ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/PWXNCWKINUCUPV-UHFFFAOYSA-N

Characterization

Thumb 1481 1h

NMR/1H/CDCl3/250

­1H NMR (250 MHz, CDCl3, ppm), δ = 1.22 (d, J = 6.7 Hz, 6 H), 4.14 - 4.30 (m, 1 H), 6.34 (d, J = 5.8 Hz, 1 H), 7.44 - 7.53 (m, 2 H), 7.56 - 7.64 (m, 2 H).

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

Thumb ir

IR

IR (ATR): ν˜=  3295, 2974, 1625, 1588, 1564, 1536, 1478, 1348, 1322, 1291, 1162, 1129, 1070, 1011, 882, 843, 829, 760, 701, 676, 623, 533, 463, 427cm–1.

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

Thumb 4 bromo n propan 2 ylbenzamide

NMR/13C/CDCl3/62.5

13C NMR (62,5 MHz, CDCl3), δ = 22.6 (2 C), 41.9, 125.7, 128.5 (2 C), 131.5 (2 C), 133.7, 165.7 ppm.

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

Thumb masse

Mass/EI

MS (70 eV, EI, 60°C) m/z (%): 243/241 (39/32), 226/228 (12/12), 185/183 (100/97), 157/155 (30/31), 104 (13), 76 (29), 75 (18)

– HRMS (C10H12ONBr): ber. 241.0097;  gef. 241.0095.

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


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