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Molecule
1,3-Diphenyltriazene
CAS: 136-35-6 · C12H11N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 136-35-6
- Molecular Formula
- C12H11N3
- Molecular Mass
- 197.24 g/mol
Identifiers
CAS Registry Number
136-35-6
SMILES
c1ccc(N=NNc2ccccc2)cc1
InChI Key
ALIFPGGMJDWMJH-UHFFFAOYSA-N
InChI
InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14)
Names and Synonyms
- 1,3-Diphenyltriazene Systematic Name
- 1-Triazene, 1,3-diphenyl- Synonym
- Triazene, 1,3-diphenyl- Synonym
- 1,3-Diphenyl-1-triazene Synonym
- Diazoaminobenzene Synonym
- Aniline, N-(phenylazo)- Synonym
- 1,3-Diphenyltriazene Synonym
- NSC 2077 Synonym
- N1,N3-Diphenyltriazene Synonym
- DAB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.24100000000004 g/mol | RDKit | |
| 197.241 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Diphenyltriazene | CAS Common Chemistry |
| Canonical SMILES | N(=NC=1C=CC=CC1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3/c1-3-7-11(8-4-1)13-15-14-12-9-5-2-6-10-12/h1-10H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ALIFPGGMJDWMJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | Diazoaminobenzene | CAS Common Chemistry |
| 1,3-Diphenyltriazene | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.75 Ų | RDKit |
| LogP | 3.7974000000000014 | RDKit |
| 3.7974 | RDKit | |
| Molar Refractivity | 61.02270000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.095297352 g/mol | RDKit |
| Boiling Point | 38 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
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 = 197.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11N3.
