4-N-BUTYLPHENYL ISOCYANATE

The Benzene,1-butyl-4-isocyanato-, with the CAS registry number 69342-47-8, is also known as 1-Butyl-4-isocyanatobenzene and Isocyanic acid 4-butylphenyl ester. It belongs to the product categories of Isocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₁H₁₃NO and molecular weight is 175.23. What's more, both its IUPAC name and systematic name are the same which is called 1-Butyl-4-isocyanatobenzene.

Physical properties about this chemical are: (1)ACD/LogP: 4.64; (2)#of Rule of 5Violations: 0; (3)ACD/LogD(pH 5.5): 4.64; (4)ACD/LogD(pH 7.4): 4.64; (5)ACD/BCF(pH 5.5): 1966; (6)ACD/BCF(pH 7.4): 1966; (7)ACD/KOC(pH 5.5): 7927.63; (8)ACD/KOC(pH 7.4): 7927.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.43Ų; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 54.41 cm³; (15)Molar Volume: 182.2 cm³; (16)Polarizability: 21.57×10^-24cm³; (17)Surface Tension: 34.6 dyne/cm; (18)Density: 0.96 g/cm³; (19)Flash Point: 88.3 °C; (20)Enthalpy of Vaporization: 48.38 kJ/mol; (21)Boiling Point: 246.7 °C at 760 mmHg Vapour Pressure: 0.0268 mmHg at 25 °C.

Preparation of Benzene,1-butyl-4-isocyanato-: this chemical can be prepared by 4-Butyl-aniline and Carbonic acid bis-trichloromethyl ester.

This reaction needs reagent Et₃N and solvent Benzene. The yield is 55%.

Uses of Benzene,1-butyl-4-isocyanato-: it is used to produce other chemicals. For example, it is used to produce 1,1-Dibutyl-3-(4-butyl-phenyl)-urea.

The reaction occurs with reagent Hexane and other conditions. The yield is 90 %.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and cause inflammation to the skin or other mucous membranes. It is Irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You had better wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C=N/c1ccc(cc1)CCCC
(2) InChI: InChI=1/C11H13NO/c1-2-3-4-10-5-7-11(8-6-10)12-9-13/h5-8H,2-4H2,1H3
(3) InChIKey: LJJRXPXDTAUVQU-UHFFFAOYAP