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1,2-Bis(Phenylmethyl) 1,2-Diazenedicarboxylate
CAS: 2449-05-0 | C16H14N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2449-05-0
Molecular Formula:
C16H14N2O4
Molecular Mass:
298.30 g/mol
Names and Synonyms:
1,2-Bis(Phenylmethyl) 1,2-Diazenedicarboxylate
1,2-Diazenedicarboxylic acid, 1,2-bis(phenylmethyl) ester
Formic acid, azodi-, dibenzyl ester
Diazenedicarboxylic acid, bis(phenylmethyl) ester
1,2-Bis(phenylmethyl) 1,2-diazenedicarboxylate
Dibenzyl azodicarboxylate
NSC 620564
Azodicarboxylic acid dibenzyl ester
Identifiers:
SMILES:
O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Key Properties
Melting Point
46.5-47 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.298 g/mol | RDKit | |
| 298.095356928 g/mol | RDKit | |
| Canonical SMILES | O=C(N=NC(=O)OCC=1C=CC=CC1)OCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H14N2O4/c19-15(21-11-13-7-3-1-4-8-13)17-18-16(20)22-12-14-9-5-2-6-10-14/h1-10H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IRJKSAIGIYODAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 46.5-47 °C | CAS Common Chemistry |
| Name | 1,2-Bis(phenylmethyl) 1,2-diazenedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.32000000000001 Ų | RDKit |
| LogP | 4.112200000000003 | RDKit |
| Molar Refractivity | 78.11000000000004 | RDKit |
