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3-Bromophenyl isocyanate (23138-55-8)

Identification
Name:3-Bromophenyl isocyanate
Synonyms:Isocyanicacid, m-bromophenyl ester (6CI,8CI); 1-Bromo-3-isocyanatobenzene;1-Isocyanato-3-bromobenzene; 3-Bromophenyl isocyanate;3-Isocyanatobromobenzene; m-Bromophenyl isocyanate
CAS:23138-55-8
Molecular Formula: C7H4BrNO
Molecular Weight: 198.02
InChI: InChI=1/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
Molecular Structure: (C7H4BrNO) Isocyanicacid, m-bromophenyl ester (6CI,8CI); 1-Bromo-3-isocyanatobenzene;1-Isocyanato-3-bromobenzen...
Properties
Transport:UN 2206
Density:1.586
Refractive index:1.5835-1.5865
Appearance:clear colorless to slightly yellow liquid
Specification:

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: 29.43Å2; (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

Packinggroup: III
Storage Temperature: 0-6°C
Sensitive: Moisture Sensitive
Safety Data
Hazard Symbols Xn:Harmful