3-ISOPROPYLANILINE

The Benzenamine,3-(1-methylethyl)-, with the CAS registry number 5369-16-4, is also known as 3-(Methylethyl)phenylamine. It belongs to the product categories of Anilines, Aromatic Amines and Nitro Compounds. This chemical's molecular formula is C₉H₁₃N and molecular weight is 135.21. What's more, its systematic name is called 3-(Propan-2-yl)aniline. It should be kept in a airtight, cold and dry place.

Physical properties about Benzenamine,3-(1-methylethyl)- are: (1) ACD/LogP: 2.28; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.22; (4) ACD/LogD (pH 7.4): 2.27; (5) ACD/BCF (pH 5.5): 27.49; (6) ACD/BCF (pH 7.4): 31.5; (7) ACD/KOC (pH 5.5): 358.66; (8) ACD/KOC (pH 7.4): 410.99; (9) #H bond acceptors: 1; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 26.02 Å²; (13) Index of Refraction: 1.542; (14) Molar Refractivity: 44.67 cm³; (15) Molar Volume: 141.7 cm³; (16) Surface Tension: 36.3 dyne/cm; (17) Density: 0.953 g/cm³; (18) Flash Point: 94.9 °C; (19) Enthalpy of Vaporization: 45.93 kJ/mol; (20) Boiling Point: 222.8 °C at 760 mmHg; (21) Vapour Pressure: 0.0996 mmHg at 25 °C.

Preparation of Benzenamine,3-(1-methylethyl)-: this chemical can be prepared by Isopropylbenzene. This reaction needs reagents HN₃, Trifluoromethanesulfonic acid, Trifluoroacetic acid and solvent CHCl₃ at temperature of 25 °C for 5 hours. The yield is 48 %.

Uses of Benzenamine,3-(1-methylethyl)-: it is used to produce other chemicals. For example, it is used to produce N,N'-Bis-(3-isopropyl-phenyl)-guanidine. The reaction occurs with reagent Ethanol at temperature of 150 °C for 30 minutes. The yield is 32 %.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting 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(ccc1)C(C)C
(2) InChI: InChI=1/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3
(3) InChIKey: XCCNRBCNYGWTQX-UHFFFAOYAY