4-BROMO-2-METHYLPHENYL ISOCYANATE

The Benzene,4-bromo-1-isocyanato-2-methyl- is an organic compound with the formula C₈H₆BrNO. The systematic name of this chemical is 4-Bromo-1-isocyanato-2-methylbenzene. With the CAS registry number 1591-98-6, it is also named as 4-Bromo-2-methylphenyl isocyanate. The product's categories are Isocyanates; Nitrogen Compounds; Organic Building Blocks. Besides, it should be stored in a cool, sealed, dry place.

Physical properties about Benzene,4-bromo-1-isocyanato-2-methyl- are: (1)ACD/LogP: 4.06; (2)ACD/LogD (pH 5.5): 4.06; (3)ACD/LogD (pH 7.4): 4.06; (4)ACD/BCF (pH 5.5): 714.58; (5)ACD/BCF (pH 7.4): 714.58; (6)ACD/KOC (pH 5.5): 3841.75; (7)ACD/KOC (pH 7.4): 3841.75; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43 Å²; (11)Index of Refraction: 1.571; (12)Molar Refractivity: 48.13 cm³; (13)Molar Volume: 146.3 cm³; (14)Polarizability: 19.08×10^-24 cm³; (15)Surface Tension: 40.7 dyne/cm; (16)Density: 1.44 g/cm³; (17)Flash Point: 107.9 °C; (18)Enthalpy of Vaporization: 49.22 kJ/mol; (19)Boiling Point: 254.7 °C at 760 mmHg; (20)Vapour Pressure: 0.017 mmHg at 25 °C.

Uses of Benzene,4-bromo-1-isocyanato-2-methyl-: it can be used to produce 3,4,5-Triacetoxy-6-(4-bromo-2-methyl-phenylcarbamoyloxy)-tetrahydro-pyran-2-carboxylic acid methyl ester. It will need reagent Et₃N and solvent toluene with reaction time of 2 hours. The yield is about 94%.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
(2)InChIKey: NXAYRHQYINQHRF-UHFFFAOYAL
(3)Std. InChI: InChI=1S/C8H6BrNO/c1-6-4-7(9)2-3-8(6)10-5-11/h2-4H,1H3
(4)Std. InChIKey: NXAYRHQYINQHRF-UHFFFAOYSA-N