3-Bromophenyl isocyanate

The CAS register number of 3-Bromophenyl isocyanate is 23138-55-8. It also can be called as 1-Bromo-3-isocyanatobenzene and the IUPAC name about this chemical is 1-bromo-3-isocyanatobenzene. It belongs to the following product categories, such as Isocyanates, Nitrogen Compounds, Organic Building Blocks and so on.

Physical properties about 3-Bromophenyl isocyanate are: (1)ACD/LogP: 3.47; (2)ACD/LogD (pH 5.5): 3.47; (3)ACD/LogD (pH 7.4): 3.47; (4)ACD/BCF (pH 5.5): 257.13; (5)ACD/BCF (pH 7.4): 257.13; (6)ACD/KOC (pH 5.5): 1848.38; (7)ACD/KOC (pH 7.4): 1848.38; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 29.43Ų; (11)Index of Refraction: 1.581; (12)Molar Refractivity: 43.71 cm³; (13)Molar Volume: 131 cm³; (14)Polarizability: 17.33x10^-24cm³; (15)Surface Tension: 44.6 dyne/cm; (16)Enthalpy of Vaporization: 45.64 kJ/mol; (17)Vapour Pressure: 0.116 mmHg at 25°C.

Uses of 3-Bromophenyl isocyanate: it can be used to produce 2-propynyl N-(3-bromophenyl)carbamate with prop-2-yn-1-ol. This reaction will need reagent NEt₃ with reaction time of 1 hours. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin, it also may cause sensitization by inhalation. When you are using it, wear suitable protective clothing, gloves and eye/face protection, you also need not breathe vapour and  take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. 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)Canonical SMILES: C1=CC(=CC(=C1)Br)N=C=O
(2)InChI: InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
(3)InChIKey: VQVBCZQTXSHJGF-UHFFFAOYSA-N