Name: 4-BROMO-2,6-DIMETHYLPHENYL ISOCYANATE
SKU: 77159-76-3

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Basic Information

Molecular Structure:
CAS No.:	77159-76-3
Name:	4-BROMO-2,6-DIMETHYLPHENYL ISOCYANATE
Article Data:	1

Formula:	C₉H₈BrNO
Molecular Weight:	226.07
Synonyms:	4-Bromo-2,6-dimethylphenylisocyanate;
Density:	1.39 g/cm³
Melting Point:	62-64 °C (lit.)
Boiling Point:	280.5 °C at 760 mmHg
Flash Point:	123.5 °C
Hazard Symbols:	Xn
Risk Codes:	20/21/22-36/37/38
Safety:	26-36
Transport Information:	UN 2206
PSA:	29.43000
LogP:	3.03320

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Specification

The Benzene, 5-bromo-2-isocyanato-1, 3-dimethyl-, with the CAS registry number 77159-76-3, is also known as 4-Bromo-2, 6-dimethylphenylisocyanate. It belongs to the product categories of Isocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. This chemical's molecular formula is C₉H₈BrNO and molecular weight is 226.07. What's more, its systematic name is 5-Bromo-2-isocyanato-1, 3-dimethylbenzene. In addition, it must be stored in airtight containers filled with dry inert gases and placed in a dry, cool place. Meanwhile, it should be kept away from moisture. Besides, the storage place must be locked, the key must be kept by technical experts and their assistants.

Physical properties about Benzene, 5-bromo-2-isocyanato-1, 3-dimethyl- are: (1)ACD/LogP: 4.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.52; (4)ACD/LogD (pH 7.4): 4.52; (5)ACD/BCF (pH 5.5): 1598.48; (6)ACD/BCF (pH 7.4): 1598.48; (7)ACD/KOC (pH 5.5): 6836.14; (8)ACD/KOC (pH 7.4): 6836.14; (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: 1.563; (14)Molar Refractivity: 52.56 cm³; (15)Molar Volume: 161.6 cm³; (16)Polarizability: 20.83×10^-24 cm³; (17)Surface Tension: 37.8 dyne/cm; (18)Density: 1.39 g/cm³; (19)Flash Point: 123.5 °C; (20)Enthalpy of Vaporization: 51.93 kJ/mol; (21)Boiling Point: 280.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00376 mmHg at 25 °C.

Preparation of Benzene, 5-bromo-2-isocyanato-1, 3-dimethyl-: this chemical is prepared by reaction of 5-Bromo-1, 3-dimethyl-2-nitro-benzene with Carbon monoxide. This reaction needs catalyst (Bu₄N)/VCl₃•3THF. The reaction time is 20 minutes with reaction temperature of 120 °C. The yield is about 76 %.

The Benzene, 5-bromo-2-isocyanato-1, 3-dimethyl- can be obtained by 5-Bromo-1, 3-dimethyl-2-nitro-benzene and Carbon monoxide.

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. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During 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) SMILES: Brc1cc(c(/N=C=O)c(c1)C)C
(2) InChI: InChI=1/C9H8BrNO/c1-6-3-8(10)4-7(2)9(6)11-5-12/h3-4H,1-2H3
(3) InChIKey: XGBDVSJAHTYSBK-UHFFFAOYAL