3-(TERT-BUTYL)ANILINE

The Benzenamine,3-(1,1-dimethylethyl)-, with CAS registry number 5369-19-7, has the systematic name of 3-tert-butylaniline. This chemical belongs to the following product categories: (1)Drug Intermediates; (2)Amines; (3)Phenyls & Phenyl-Het. And the chemical formula of this chemical is C₁₀H₁₅N.

Physical properties of Benzenamine,3-(1,1-dimethylethyl)-: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.56; (4)ACD/LogD (pH 7.4): 2.62; (5)ACD/BCF (pH 5.5): 50.37; (6)ACD/BCF (pH 7.4): 58.05; (7)ACD/KOC (pH 5.5): 552.45; (8)ACD/KOC (pH 7.4): 636.69; (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: 1.529; (14)Molar Refractivity: 48.87 cm³; (15)Molar Volume: 158.4 cm³; (16)Polarizability: 19.37×10^-24cm³; (17)Surface Tension: 33.5 dyne/cm; (18)Enthalpy of Vaporization: 47.34 kJ/mol; (19)Vapour Pressure: 0.0471 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-bromo-4-tert-butyl-2-nitro-benzene. This reaction will need reagent H₂. The yield is about 95%.

When you are using this chemical, please be cautious about it as the following:
The Benzenamine,3-(1,1-dimethylethyl)- 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.

You can still convert the following datas into molecular structure:
(1)SMILES: Nc1cc(ccc1)C(C)(C)C
(2)InChI: InChI=1/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3
(3)InChIKey: DPKTVUKEPNBABS-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3
(5)Std. InChIKey: DPKTVUKEPNBABS-UHFFFAOYSA-N