NMR PRESENTATION

NMR PRESENTATION

347 3. Nuclear Magnetic Resonance - NMR results from resonant absorption of electromagnetic energy by a nucleus (mostly protons) changing its spin orientation.

Phtalan

PHTHALAN

1. PHTHALAN
2. 1,3-Dihydroisobenzofuran
3. 496-14-0
4. Isocoumaran
5. 1,3-Dihydro-2-benzofuran
6. Isobenzofuran, 1,3-dihydro-
7. o-Xylylene oxide

1H NMR PREDICT

13C NMR PREDICT

Phthalane is a bicyclic aromatic organic compound. It is also known as isocoumaran, or 1,3-dihydro-2-benzofuran. Derivatives are found in the drug Citalopram, and drug candidate Lu 10-171. It can be oxidised to phthalic acid.

Phthalane

Names
IUPAC name 1,3-dihydroisobenzofuran
Identifiers
CAS Number	496-14-0
3D model (JSmol)	Interactive image
ChemSpider	9904
ECHA InfoCard	100.007.106
EC Number	207-815-2
PubChem CID	10327
InChI[show]
SMILES[show]
Properties
Chemical formula	C8H8O
Molar mass	120.148
Except where otherwise noted, data are given for materials in their standard state (at 25 °C [77 °F], 100 kPa).

////////////////

N-carboxymethyl indoline

N-carboxymethyl indoline 

2,3-dihydrobenzo[b][1,4]dioxine

2,3-dihydrobenzo[b][1,4]dioxine

////////

2,3-Dihydrobenzofuran

• CAS Number 496-16-2
   
• Empirical Formula (Hill Notation) C₈H₈O
   
• Molecular Weight 120.15
•  Beilstein Registry Number 111928
   

http://www.rsc.org/suppdata/gc/c4/c4gc01822b/c4gc01822b1.pdfhttp://www.rsc.org/suppdata/gc/c4/c4gc01822b/c4gc01822b1.pdf


1H NMR

MASS

IR

UV

1H NMRPREDICT

13C NMR PREDICT

//////

ISOIDIDE

Diethyl Isosorbide (DEI)

   

Diethyl Isosorbide (DEI): []D 20 +95.9 (c 1, in MeOH);

1H NMR (400 MHz; CDCl3; Me4Si):  4.63 (t, J = 4.2 Hz, 1H, H-4), 4.51 (d, J = 4.1 Hz, 1H, H-3), 4.06–3.90 (m, 5H, H- 1, H-2, H-5, H-6), 3.80–3.69 (m, 1H, CH2-OC-5), 3.63–3.49 (m, 4H, H-6, CH2-OC-5, CH2- OC-2), 1.23 ppm (dt, J = 17.8, 7.0 Hz, 6H, CH3CH2O-C-2, CH3CH2O-C-5);

13C NMR (101 MHz; CDCl3; Me4Si):  86.57 (C-3), 84.45 (C-2), 80.36 (C-5), 80.27 (C-4), 73.64 (C-1), 69.81 (C-6), 66.28 (CH2-O-C-5), 65.24 (CH2-O-C-2), 15.49 ppm (CH3-CH2OC-5), 15.44 (CH3-CH2OC-2);

MS (70 eV): m/z 202 (M+ , 6%), 157 (1), 113 (17), 89 (33), 69 (100), 57 (11), 44 (39).

///////////