4-BROMO-3-METHYLPHENYL ISOCYANATE 98

The 4-Bromo-3-methylphenyl isocyanate, with the CAS registry number of 1591-97-5, is also known as Benzene, 1-bromo-4-isocyanato-2-methyl-. It belongs to the product categories of Isocyanates; Nitrogen Compounds; Organic Building Blocks. Its molecular formula is BrC₆H₃(CH₃)NCO and molecular weight is 212.04. What's more, its IUPAC name is 1-Bromo-4-isocyanato-2-methylbenzene. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the 4-Bromo-3-methylphenyl isocyanate are: (1).ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 714.58; (6)ACD/BCF (pH 7.4): 714.58; (7)ACD/KOC (pH 5.5): 3841.75; (8)ACD/KOC (pH 7.4): 3841.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.43 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 48.13 cm³; (15)Molar Volume: 146.3 cm³; (16)Surface Tension: 40.7 dyne/cm; (17)Density: 1.44 g/cm³; (18)Flash Point: 114.1 °C; (19)Enthalpy of Vaporization: 50.29 kJ/mol; (20)Boiling Point: 265 °C at 760 mmHg; (21)Vapour Pressure: 0.0094 mmHg at 25 °C.

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

You can still convert the following datas into molecular structure:
(1) SMILES: Brc1ccc(/N=C=O)cc1C
(2) InChI: InChI=1/C8H6BrNO/c1-6-4-7(10-5-11)2-3-8(6)9/h2-4H,1H3
(3) InChIKey: AYFMPMKATOGAGY-UHFFFAOYAC