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| CAS No.: | 3171-45-7 |
|---|---|
| Name: | 4,6-DIMETHYL-1,2-PHENYLENEDIAMINE |
| Article Data: | 33 |
| Molecular Structure: | |
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| Formula: | C8H12N2 |
| Molecular Weight: | 136.197 |
| Synonyms: | 4,5-Dimethyl-o-phenylenediamine; 4,5-Dimethyl-1,2-benzenediamine |
| EINECS: | 221-635-1 |
| Density: | 1.076 g/cm3 |
| Melting Point: | 127-129 °C |
| Boiling Point: | 279.6 °C at 760 mmHg |
| Flash Point: | 144.9 °C |
| Solubility: | Slightly soluble in water. |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 52.04000 |
| LogP: | 2.63020 |
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Specification
The 4,5-Dimethyl-1,2-phenylenediamine, with the CAS registry number 3171-45-7, is also known as 4,5-Dimethyl-o-phenylenediamine. It belongs to the product categories of Anilines, Aromatic Amines and Nitro Compounds. Its EINECS registry number is 221-635-1. This chemical's molecular formula is C8H12N2 and molecular weight is 136.19. What's more, both its IUPAC name and systematic name are the same which is called 4,5-Dimethylbenzene-1,2-diamine.
Physical properties about 4,5-Dimethyl-1,2-phenylenediamine are: (1) ACD/LogP: 0.97; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 0.85; (4) ACD/LogD (pH 7.4): 0.97; (5) ACD/BCF (pH 5.5): 2.43; (6) ACD/BCF (pH 7.4): 3.22; (7) ACD/KOC (pH 5.5): 60.66; (8) ACD/KOC (pH 7.4): 80.23; (9) #H bond acceptors: 2; (10) #H bond donors: 4; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 6.48 Å2; (13) Index of Refraction: 1.618; (14) Molar Refractivity: 44.37 cm3; (15) Molar Volume: 126.5 cm3; (16) Surface Tension: 48.6 dyne/cm; (17) Density: 1.076 g/cm3; (18) Flash Point: 144.9 °C; (19) Enthalpy of Vaporization: 51.82 kJ/mol; (20) Boiling Point: 279.6 °C at 760 mmHg; (21) Vapour Pressure: 0.00399 mmHg at 25 °C; (22) Melting Point: 127-129 °C.
Uses of 4,5-Dimethyl-1,2-phenylenediamine: it is used to produce other chemicals. For example, it is used to produce 5,6-Dimethyl-2-pyridin-4-yl-1H-benzoimidazole .
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The reaction occurs with reagent aqueous HCl and at temperature of 170 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system, skin and may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Nc1cc(c(cc1N)C)C
(2) InChI: InChI=1/C8H12N2/c1-5-3-7(9)8(10)4-6(5)2/h3-4H,9-10H2,1-2H3
(3) InChIKey: XSZYBMMYQCYIPC-UHFFFAOYAX