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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
Names and Synonyms:
O-Phenylenediamine
1,2-Benzenediamine
o-Phenylenediamine
C.I. 76010
C.I. Oxidation Base 16
o-Diaminobenzene
Orthamine
1,2-Diaminobenzene
1,2-Phenylenediamine
o-Benzenediamine
2-Aminoaniline
o-Aminoaniline
IK 3 (amine)
o-Aminophenylamine
IK 3
NSC 5354
OPDA
Identifiers:
SMILES:
Nc1ccccc1N
InChI:
InChI=1S/C6H8N2/c7-5-3-1-2-4-6(5)8/h1-4H,7-8H2
Key Properties
Boiling Point
256-258 °C
CAS Common Chemistry
Melting Point
103-104 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.144 g/mol | RDKit | |
| 108.06874825599999 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 |
| Name | o-Phenylenediamine | 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 | RDKit |
