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Molecule
2,6-Diaminotoluene
CAS: 823-40-5 · C7H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 823-40-5
- Molecular Formula
- C7H10N2
- Molecular Mass
- 122.17 g/mol
Identifiers
CAS Registry Number
823-40-5
SMILES
Cc1c(N)cccc1N
InChI Key
RLYCRLGLCUXUPO-UHFFFAOYSA-N
InChI
InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
Names and Synonyms
- 2,6-Diaminotoluene Synonym
- 1,3-Benzenediamine, 2-methyl- Synonym
- Toluene-2,6-diamine Synonym
- 2-Methyl-1,3-benzenediamine Synonym
- 2,6-Diaminotoluene Synonym
- 2,6-Tolylenediamine Synonym
- 2,6-Diamino-1-methylbenzene Synonym
- 2-Methyl-1,3-phenylenediamine Synonym
- 2-Methyl-m-phenylenediamine Synonym
- 2,6-Toluylenediamine Synonym
- 1,3-Diamino-2-methylbenzene Synonym
- NSC 147490 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.17099999999998 g/mol | RDKit | |
| 122.171 g/mol | RDKit | |
| Boiling Point | 289 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=CC(N)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RLYCRLGLCUXUPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | 2,6-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.
