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M-Phenylenediamine
CAS: 108-45-2 | C6H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-45-2
Molecular Formula:
C6H8N2
Molecular Weight:
108.144 g/mol
Names and Synonyms:
M-Phenylenediamine
1,3-Benzenediamine
m-Phenylenediamine
C.I. Developer 11
Developer C
Developer H
m-Diaminobenzene
Direct Brown BR
Developer M
1,3-Diaminobenzene
Direct Brown GG
m-Aminoaniline
1,3-Phenylenediamine
m-Benzenediamine
3-Aminoaniline
NSC 4776
1,3-Diaminophenylene
RT 30H
MPDA
Maleid F
KC 16765
Identifiers:
SMILES:
Nc1cccc(N)c1
InChI:
InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.14 g/mol | Legacy Database |
| density | 1.14 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/M-Phenylenediamine None | Legacy Database |
| cas-boiling-point | 284-287 °C None | Legacy Database |
| cas-canonical-smile | NC1=CC=CC(N)=C1 None | Legacy Database |
| cas-density | 1.14 g/cm3 None | Legacy Database |
| LogP | 0.851 | RDKit |
| cas-inchi | InChI=1S/C6H8N2/c7-5-2-1-3-6(8)4-5/h1-4H,7-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WZCQRUWWHSTZEM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 62-63 °C None | Legacy Database |
| cas-name | m-Phenylenediamine None | Legacy Database |
| wikipedia-name | m-Phenylenediamine None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.144 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.04 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.2668 | RDKit |
