5-(4-chlorophenyl)-5-oxopentanoic acid

m 105

Formula: C11H11ClO3

Canonical Smiles: O=C(c1ccc(cc1)Cl)CCCC(=O)O

Inchi: InChI=1S/C11H11ClO3/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7H,1-3H2,(H,14,15)

Inchikey: BVLILROMUFYKGH-UHFFFAOYSA-N

Mass: 226.04

Crosslinks: Pubchem

Publication (over 1 year ago)

Authors:

Simone Gräßle

Affiliation:

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

DOI: 10.14272/BVLILROMUFYKGH-UHFFFAOYSA-N.1

Publication (over 3 years ago)

Authors:

Nicole Jung

Simone Gräßle

Affiliation:

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

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

DOI: 10.14272/BVLILROMUFYKGH-UHFFFAOYSA-N

Characterization

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NMR/1H/CDCl3/250

1H NMR (250 MHz, CDCl3), δ = 7.96 – 7.82 (m, 1 H), 7.47 – 7.38 (m, 1 H), 3.05 (t, J = 7.1 Hz, 1 H), 2.50 (t, J = 7.1 Hz, 1 H), 2.07 (p, J = 7.1 Hz, 1 H).

DOI: 10.14272/BVLILROMUFYKGH-UHFFFAOYSA-N/NMR/1H/CDCl3/250

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NMR/13C/CDCl3/62.5

13C NMR (63 MHz, CDCl3), δ = 198.2, 179.4, 139.7, 135.1, 129.6 (2 C), 129.0 (2 C) 77.2, 37.4, 33.1, 19.0.

DOI: 10.14272/BVLILROMUFYKGH-UHFFFAOYSA-N/NMR/13C/CDCl3/62.5

Thumb ir v1116

IR

IR (ATR): ν˜ = 2965, 1699, 1672, 1586, 1568, 1488, 1451, 1402, 1373, 1337, 1277, 1229, 1190, 1096, 1072, 1014, 984, 869, 825, 795, 748, 712, 673, 570, 528, 462cm–1.

DOI: 10.14272/BVLILROMUFYKGH-UHFFFAOYSA-N/IR

Thumb masse v1116

Mass/EI

MS (70 eV, EI, 100 °C) m/z (%): 226.0 (7), 209.0 (3), 154.0 (12), 139.0 (100), 111.0 (19), 75.0 (6), 55.0 (2).

– HRMS (C11H11O3Cl): ber. 226.0391; gef. 226.0393.

DOI: 10.14272/BVLILROMUFYKGH-UHFFFAOYSA-N/Mass/EI

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TLC

Rf= 0.41 [top of the spot] (ethyl acetate/ cyclohexane 2:1) 

TLC [benzoic acid//5-(4-chlorophenyl)-5-oxopentanoic acid]

DOI: 10.14272/BVLILROMUFYKGH-UHFFFAOYSA-N/TLC


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