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3,4-Diaminotoluene
CAS: 496-72-0 | C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-72-0
Molecular Formula:
C7H10N2
Molecular Weight:
122.17100000000002 g/mol
Names and Synonyms:
3,4-Diaminotoluene
2-Amino-4-methylphenylamine
5-Methylbenzene-1,2-diamine
NSC 1495
2-Amino-4-methylaniline
2-Amino-5-methylaniline
4-Methyl-2-aminoaniline
1,2-Diamino-4-methylbenzene
4-Methyl-1,2-phenylenediamine
3,4-Tolylenediamine
3,4-Diamino-1-methylbenzene
4-Methyl-o-phenylenediamine
4-Methyl-1,2-diaminobenzene
3,4-Diaminotoluene
4-Methyl-1,2-benzenediamine
Toluene-3,4-diamine
1,2-Benzenediamine, 4-methyl-
Identifiers:
SMILES:
Cc1ccc(N)c(N)c1
InChI:
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.17100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1594200000000001 | RDKit |
| molecular_mass | 122.17 g/mol | Legacy Database |
| cas-boiling-point | 265 °C None | Legacy Database |
| cas-canonical-smile | NC1=CC=C(C=C1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DGRGLKZMKWPMOH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 80-90 °C None | Legacy Database |
| cas-name | 3,4-Diaminotoluene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.0038 | RDKit |
