4-AMINO-3-ETHYLBENZONITRILE

The Benzonitrile,4-amino-3-ethyl- with the CAS number 170230-87-2 is also called 4-Amino-3-ethylbenzonitrile. Its molecular formula is C₉H₁₀N₂. The product category is Nitrile. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the Benzonitrile,4-amino-3-ethyl- are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.82; (6)ACD/BCF (pH 7.4): 21.82; (7)ACD/KOC (pH 5.5): 316.21; (8)ACD/KOC (pH 7.4): 316.24; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.03 Å²; (13)Index of Refraction: 1.562; (14)Molar Refractivity: 44.19 cm³; (15)Molar Volume: 136 cm³; (16)Polarizability: 17.51×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Enthalpy of Vaporization: 53.69 kJ/mol; (19)Vapour Pressure: 0.00138 mmHg at 25°C.

Uses: This chemical can react with 2-amino-benzenethiol to prepare 4-benzothiazol-2-yl-2-ethyl-phenylamine. This reaction needs reagent PPA at temperature of 220 °C. The reaction time is 4.0 hours. The yield is 30%.

While using this chemical, you should be very cautious. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should take the following instructions. Firstly, you should not breathe dust. Then you should wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccc(N)c(c1)CC
(2)InChI: InChI=1/C9H10N2/c1-2-8-5-7(6-10)3-4-9(8)11/h3-5H,2,11H2,1H3
(3)InChIKey: YOHLABDNVQLZIA-UHFFFAOYAL