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Molecule
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 Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
496-72-0
SMILES
Cc1ccc(N)c(N)c1
InChI Key
DGRGLKZMKWPMOH-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3
Names and Synonyms
- 3,4-Diaminotoluene Systematic Name
- 1,2-Benzenediamine, 4-methyl- Synonym
- Toluene-3,4-diamine Synonym
- 4-Methyl-1,2-benzenediamine Synonym
- 3,4-Diaminotoluene Synonym
- 4-Methyl-1,2-diaminobenzene Synonym
- 4-Methyl-o-phenylenediamine Synonym
- 3,4-Diamino-1-methylbenzene Synonym
- 3,4-Tolylenediamine Synonym
- 4-Methyl-1,2-phenylenediamine Synonym
- 1,2-Diamino-4-methylbenzene Synonym
- 4-Methyl-2-aminoaniline Synonym
- 2-Amino-5-methylaniline Synonym
- 2-Amino-4-methylaniline Synonym
- NSC 1495 Synonym
- 5-Methylbenzene-1,2-diamine Synonym
- 2-Amino-4-methylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.17100000000002 g/mol | RDKit | |
| 122.171 g/mol | RDKit | |
| Boiling Point | 265 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c1-5-2-3-6(8)7(9)4-5/h2-4H,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGRGLKZMKWPMOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-90 °C | CAS Common Chemistry |
| Name | 3,4-Diaminotoluene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 1.1594200000000001 | RDKit |
| 1.1594 | RDKit | |
| Molar Refractivity | 40.0038 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 122.08439831999999 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 = 122.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10N2.
