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| CAS No.: | 615-45-2 |
|---|---|
| Name: | 2,5-DIAMINOTOLUENE DIHYDROCHLORIDE |
| Molecular Structure: | |
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| Formula: | C7H12Cl2N2 |
| Molecular Weight: | 195.092 |
| Synonyms: | 1,4-Benzenediamine,2-methyl-, dihydrochloride (9CI);Toluene-2,5-diamine, dihydrochloride (8CI);p-Toluenediamine dihydrochloride;2-Methyl-1,4-benzenediamine hydrochloride; |
| Melting Point: | 34-36°C(lit.) |
| Boiling Point: | 273.7 °C at 760 mmHg |
| Flash Point: | 140.6 °C |
| Solubility: | Soluble in water |
| PSA: | 52.04000 |
| LogP: | 3.92580 |
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Chemistry
Molecular Structure of 2-Methyl-1,4-benzenediamine dihydrochloride (CAS NO.615-45-2):
IUPAC Name: 2-Methylbenzene-1,4-diamine dihydrochloride
Product Name: 2,5-Diaminotoluene dihydrochloride
Empirical Formula: C7H12Cl2N2
Molecular Weight: 195.0896
ACD/LogP: -0.22
of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.97
ACD/LogD (pH 7.4): -0.25
ACD/BCF (pH 5.5): 1
ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 3.22
ACD/KOC (pH 7.4): 17.01
H bond acceptors: 2
H bond donors: 4
Freely Rotating Bonds: 2
Polar Surface Area: 6.48 Å2
Flash Point: 140.6 °C
Enthalpy of Vaporization: 51.2 kJ/mol
Boiling Point: 273.7 °C at 760 mmHg
Vapour Pressure: 0.00565 mmHg at 25°C
InChI
InChI=1/C7H10N2.2ClH/c1-5-4-6(8)2-3-7(5)9;;/h2-4H,8-9H2,1H3;2*1H
Smiles
c1(c(ccc(c1)N)N)C.Cl.Cl
Classification Code: Agricultural Chemical; Experimental pesticide; Mutation data; Reproductive Effect; Unspecified / Unclassified pesticide
Toxicity Data With Reference
| 1. | mmo-sat 10 µg/plate | MUREAV Mutation Research. 245 (1990),15. | ||
| 2. | orl-rat LDLo:100 mg/kg | NCNSA6 National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. 5 (1953),11. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by ingestion. Experimental teratogenic effects. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and HCl. See also Chlorides.
Specification
2-Methyl-1,4-benzenediamine dihydrochloride , with CAS number of 615-45-2, can be called 2-Methyl-1,4-benzenediamine dihydrochloride ; 1,4-Benzenediamine, 2-methyl-, dihydrochloride ; 2,5-Diaminotoluene dihydrochloride ; Toluene, 2,5-diamine-, dihydrochloride .