2,6-Diaminotoluene CAS NO.823-40-5

1.Introduction of 823-40-5

2,6-Diaminotoluene has CAS registry number of 823-40-5. Its systematic name is 2-methyl-1,3-benzenediamine. And it

1.Introduction of 823-40-5

2,6-Diaminotoluene has CAS registry number of 823-40-5. Its systematic name is 2-methyl-1,3-benzenediamine. And it has other synonyms of tolylene-2,6-diamine; 2,6-diamino-toluen; 2,6-tolylenediamine; 2-methyl-1,3-benzenediamine; 2-methyl-1,3-phenylenediamine; 2-methyl-3-benzenediamine; 3-benzenediamine,2-methyl-1; toluene-2,6-diamine. It belongs to product categories of intermediates of dyes and pigments, aromatic esters, amines, aromatics, mutagenesis research chemicals.

2.Properties of 823-40-5

ACD/LogP: -0.241
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.31
ACD/LogD (pH 7.4): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 5.5): 15.00
ACD/KOC (pH 7.4): 17.57
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 2
Polar Surface Area: 52.04Ų
Index of Refraction: 1.636
Molar Refractivity: 39.55 cm³
Molar Volume: 110.269 cm³
Polarizability: 15.679 10-24cm³
Surface Tension: 52.3349990844727 dyne/cm
Density: 1.108 g/cm³
Flash Point: 148.346 °C
Enthalpy of Vaporization: 52.319 kJ/mol
Boiling Point: 284.224 °C at 760 mmHg
Vapour Pressure: 0.00300000002607703 mmHg at 25°C

3.Structure Descriptors of 823-40-5

(1)InChI: InChI=1S/C7H10N2/c1-5-6(8)3-2-4-7(5)9/h2-4H,8-9H2,1H3
(2)InChIKey: RLYCRLGLCUXUPO-UHFFFAOYSA-N
(3)Canonical SMILES : CC1=C(C=CC=C1N)N
Safety Information of 823-40-5
Hazard Codes: Xn,N
Risk Statements: 21/22-43-51/53-68-50/53-40

4.Safety Statements: 24-36/37-61

RIDADR: UN 3077 9/PG 3
WGK Germany: 3
RTECS: XS9750000
HazardClass: 6.1
PackingGroup: III
Hazardous Substances Data: 823-40-5(Hazardous Substances Data)

5.Reactivity Profile of 823-40-5

2,6-Diaminotoluene neutralizes acids in exothermic reactions to form salts plus water. May be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen may be generated in combination with strong reducing agents, such as hydrides.

6.Biomedical Effects and Toxicity of 823-40-5

The substituted-benzenediamines appear to be least active when the amino groups are para to one another, whereas activity increases when the para position is occupied by a nonamino substituent. Activity also tends to increase as the two amino groups become ortho to the substituted group. The degree of activity may be explained by the capacity of N-acetyltransferase to interact with particular amino groups of the substituted-benzenediamines, leading to their detoxification.