Back to Search
Molecule
O-Phenylenediamine
CAS: 95-54-5 · C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 95-54-5
- Molecular Formula
- C6H8N2
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
95-54-5
SMILES
Nc1ccccc1N
InChI Key
GEYOCULIXLDCMW-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2
Names and Synonyms
- O-Phenylenediamine Common Name
- 1,2-Benzenediamine Synonym
- o-Phenylenediamine Synonym
- C.I. 76010 Synonym
- C.I. Oxidation Base 16 Synonym
- o-Diaminobenzene Synonym
- Orthamine Synonym
- 1,2-Diaminobenzene Synonym
- 1,2-Phenylenediamine Synonym
- o-Benzenediamine Synonym
- 2-Aminoaniline Synonym
- o-Aminoaniline Synonym
- IK 3 (amine) Synonym
- o-Aminophenylamine Synonym
- IK 3 Synonym
- NSC 5354 Synonym
- OPDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | o-Phenylenediamine | CAS Common Chemistry |
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/O-Phenylenediamine | CAS Common Chemistry |
| Boiling Point | 256-258 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GEYOCULIXLDCMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 103-104 °C | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 0.851 | RDKit |
| Molar Refractivity | 35.2668 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 108.06874825599999 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
Convert
Quick conversion
MW = 108.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8N2.
