2-chloro-N-(4-fluorophenyl)acetamide

m 141

Formula: C8H7ClFNO

Canonical Smiles: ClCC(=O)Nc1ccc(cc1)F

Inchi: InChI=1S/C8H7ClFNO/c9-5-8(12)11-7-3-1-6(10)2-4-7/h1-4H,5H2,(H,11,12)

Inchikey: JDAWWCJBFPBHFL-UHFFFAOYSA-N

Mass: 187.02

Crosslinks: Pubchem

Publication (5 months ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/JDAWWCJBFPBHFL-UHFFFAOYSA-N.1

Characterization

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IR

IR (ATR): ν˜=  3270, 3164, 3099, 2944, 1751, 1665, 1624, 1565, 1505, 1405, 1345, 1316, 1292, 1255, 1210, 1155, 1013, 989, 966, 920, 871, 830, 807, 793, 745, 697, 591, 574, 514, 500, 427cm–1.

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

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Mass/EI

MS (70 eV, EI, 40 °C) m/z (%): 187.1/189.1 (57/19), 138.1 (14), 111.1 (100), 95.0 (11), 83.0 (32), 77.0 (11).

– HRMS (C8H7ONClF): ber. 187.0195; gef. 187.0194.

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


Publication (about 1 year ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/JDAWWCJBFPBHFL-UHFFFAOYSA-N

Characterization

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NMR/1H/CDCl3/400

1H NMR (400 MHz, Chloroform-d) δ = 8.25 (bs, 1 H), 7.56 – 7.44 (m, 2 H), 7.11 – 6.99 (m, 2 H), 4.19 (s, 2H).

DOI: 10.14272/JDAWWCJBFPBHFL-UHFFFAOYSA-N/NMR/1H/CDCl3/400

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NMR/13C/CDCl3/100

13C NMR (101 MHz, Chloroform-d), δ = 164.0, 160.0 (d, J = 244.8 Hz), 132.8 (d, J = 3.0 Hz), 122.2 (d, J = 8.1 Hz), 116.0 (d, J = 22.6 Hz), 42.9.

DOI: 10.14272/JDAWWCJBFPBHFL-UHFFFAOYSA-N/NMR/13C/CDCl3/100.1

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TLC

 Rf= 0.23 (cyclohexane/ethyl acetate 4:1) 

TLC [vaniline//2-chloro-N-(4-fluorophenyl)acetamide]


DOI: 10.14272/JDAWWCJBFPBHFL-UHFFFAOYSA-N/TLC


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