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Molecule
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
Identifiers
CAS Registry Number
2449-05-0
SMILES
O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1
InChI Key
IRJKSAIGIYODAN-UHFFFAOYSA-N
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
Names and Synonyms
- 1,2-Bis(Phenylmethyl) 1,2-Diazenedicarboxylate Synonym
- 1,2-Diazenedicarboxylic acid, 1,2-bis(phenylmethyl) ester Synonym
- Formic acid, azodi-, dibenzyl ester Synonym
- Diazenedicarboxylic acid, bis(phenylmethyl) ester Synonym
- 1,2-Bis(phenylmethyl) 1,2-diazenedicarboxylate Synonym
- Dibenzyl azodicarboxylate Synonym
- NSC 620564 Synonym
- Azodicarboxylic acid dibenzyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.30 g/mol | CAS Common Chemistry |
| 298.298 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 |
| 77.32 Ų | RDKit | |
| LogP | 4.112200000000003 | RDKit |
| 4.1122 | RDKit | |
| Molar Refractivity | 78.11000000000004 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 2 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 298.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 298.30 g/mol. Edit any field — others recompute live.
