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Molecule
4-Methoxyazobenzene
CAS: 2396-60-3 · C13H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2396-60-3
- Molecular Formula
- C13H12N2O
- Molecular Mass
- 212.25 g/mol
Identifiers
CAS Registry Number
2396-60-3
SMILES
COc1ccc(N=Nc2ccccc2)cc1
InChI Key
LGCRPKOHRIXSEG-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O/c1-16-13-9-7-12(8-10-13)15-14-11-5-3-2-4-6-11/h2-10H,1H3
Names and Synonyms
- 4-Methoxyazobenzene Synonym
- Diazene, 1-(4-methoxyphenyl)-2-phenyl- Synonym
- Azobenzene, 4-methoxy- Synonym
- Diazene, (4-methoxyphenyl)phenyl- Synonym
- Anisole, p-(phenylazo)- Synonym
- 1-(4-Methoxyphenyl)-2-phenyldiazene Synonym
- p-Methoxyazobenzene Synonym
- 4-Methoxyazobenzene Synonym
- 4-(Phenylazo)anisole Synonym
- NSC 16044 Synonym
- (4-Methoxyphenyl)-phenyldiazene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.25 g/mol | CAS Common Chemistry |
| 212.25200000000004 g/mol | RDKit | |
| 212.252 g/mol | RDKit | |
| Boiling Point | 340 °C | CAS Common Chemistry |
| Canonical SMILES | N(=NC1=CC=C(OC)C=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N2O/c1-16-13-9-7-12(8-10-13)15-14-11-5-3-2-4-6-11/h2-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGCRPKOHRIXSEG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 4-Methoxyazobenzene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.95 Ų | RDKit |
| LogP | 4.1106000000000025 | RDKit |
| 4.1106 | RDKit | |
| Molar Refractivity | 63.61200000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 212.094963004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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20
0 ppm
| 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.
External Resources
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MW = 212.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N2O.
