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CAS No.: | 5266-85-3 |
---|---|
Name: | 6-Isopropyl-o-toluidine |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C10H15N |
Molecular Weight: | 149.236 |
Synonyms: | m-Cymen-2-amine(6CI,8CI);2-Isopropyl-6-methylaniline;2-Isopropyl-6-methylphenylamine;6-Isopropyl-o-toluidine; |
EINECS: | 226-083-5 |
Density: | 0.944 g/cm3 |
Boiling Point: | 236.2 °C at 760 mmHg |
Flash Point: | 97.8 °C |
Appearance: | clear red to brown liquid |
Hazard Symbols: | Xn |
Risk Codes: | 10-20/21/22-36/37/38 |
Safety: | 16-26-36/37/39-27 |
PSA: | 26.02000 |
LogP: | 3.28180 |
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The Benzenamine,2-methyl-6-(1-methylethyl)-, with CAS registry number 5266-85-3, has the systematic name of 2-methyl-6-(propan-2-yl)aniline. This chemical is a kind of clear red to brown liquid. And this chemical should be stored in a cool, dry place. What's more, its EINECS is 226-083-5.
Physical properties of Benzenamine,2-methyl-6-(1-methylethyl)-: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 66.61; (6)ACD/BCF (pH 7.4): 70.53; (7)ACD/KOC (pH 5.5): 691.46; (8)ACD/KOC (pH 7.4): 732.15; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 3.24 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 49.49 cm3; (15)Molar Volume: 158 cm3; (16)Polarizability: 19.62×10-24cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Enthalpy of Vaporization: 47.3 kJ/mol; (19)Vapour Pressure: 0.048 mmHg at 25°C.
Uses of Benzenamine,2-methyl-6-(1-methylethyl)-: it can be used to produce 6-imino-1-isopropyl-3-(2-isopropyl-6-methyl-phenylimino)-5-methyl-cyclohexa-1 and 3,3'-diisopropyl-5,5'-dimethyl-bicyclohexylidene-2,5,2',5'-tetraene-4,4'-diylidenediamine; compound with perchloric acid. This reaction will need reagents aq. HClO4, Ce(ClO4)3, Ce(ClO4)4. The yield is about 40%.
When you are using this chemical, please be cautious about it as the following:
Firstly, the Benzenamine,2-methyl-6-(1-methylethyl)- irritates to eyes, respiratory system and skin. And this chemical is harmful by inhalation, in contact with skin and if swallowed. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing.
Secondly, this chemical is flammable, so keep it away from sources of ignition.
You can still convert the following datas into molecular structure:
(1)SMILES: Nc1c(cccc1C(C)C)C
(2)InChI: InChI=1/C10H15N/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7H,11H2,1-3H3
(3)InChIKey: DDTKYVBFPULMGN-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C10H15N/c1-7(2)9-6-4-5-8(3)10(9)11/h4-7H,11H2,1-3H3
(5)Std. InChIKey: DDTKYVBFPULMGN-UHFFFAOYSA-N