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Molecule
1,8-Diaminonaphthalene
CAS: 479-27-6 · C10H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 479-27-6
- Molecular Formula
- C10H10N2
- Molecular Mass
- 158.20 g/mol
Identifiers
CAS Registry Number
479-27-6
SMILES
Nc1cccc2cccc(N)c12
InChI Key
YFOOEYJGMMJJLS-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2
Names and Synonyms
- 1,8-Diaminonaphthalene Synonym
- 1,8-Naphthalenediamine Synonym
- 1,8-Diaminonaphthalene Synonym
- 1,8-Naphthylenediamine Synonym
- NSC 6081 Synonym
- 1,8-Diamine naphthaline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.20 g/mol | CAS Common Chemistry |
| 158.20399999999998 g/mol | RDKit | |
| 158.204 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,8-Diaminonaphthalene | CAS Common Chemistry |
| Boiling Point | 205 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=CC=2C=CC=C(N)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2/c11-8-5-1-3-7-4-2-6-9(12)10(7)8/h1-6H,11-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFOOEYJGMMJJLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66.5 °C | CAS Common Chemistry |
| Name | 1,8-Diaminonaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 2.0042 | RDKit |
| Molar Refractivity | 52.772800000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 158.08439832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
External Resources
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MW = 158.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2.
