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| CAS No.: | 190774-48-2 |
|---|---|
| Name: | 2-BROMO-4,6-DIFLUOROPHENYL ISOCYANATE |
| Molecular Structure: | |
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|
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| Formula: | C7H2BrF2NO |
| Molecular Weight: | 234 |
| Synonyms: | 2-Bromo-4,6-difluorophenylisocyanate;1-bromo-3,5-difluoro-2-isocyanatobenzene;benzene, 1-bromo-3,5-difluoro-2-isocyanato-; |
| Density: | 1.7 g/cm3 |
| Boiling Point: | 234.7 °C at 760 mmHg |
| Flash Point: | 95.8 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 2206 |
| PSA: | 29.43000 |
| LogP: | 2.69460 |
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Specification
The 2-Bromo-4,6-difluorophenyl isocyanate, with the CAS registry number 190774-48-2, has the systematic name and IUPAC name of 1-bromo-3,5-difluoro-2-isocyanatobenzene. It is a kind of clear colorless liquid, and belongs to the following product categories: Isocyanate; Isocyanates; Nitrogen Compounds; Organic Building Blocks. And the molecular formula of the chemical is C7H2BrF2NO.
The characteristics of 2-Bromo-4,6-difluorophenyl isocyanate are as followings: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 326.93; (6)ACD/BCF (pH 7.4): 326.93; (7)ACD/KOC (pH 5.5): 2195.09; (8)ACD/KOC (pH 7.4): 2195.09; (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: 1.546; (14)Molar Refractivity: 43.45 cm3; (15)Molar Volume: 137 cm3; (16)Polarizability: 17.22×10-24cm3; (17)Surface Tension: 37.5 dyne/cm; (18)Density: 1.7 g/cm3; (19)Flash Point: 95.8 °C; (20)Enthalpy of Vaporization: 47.15 kJ/mol; (21)Boiling Point: 234.7 °C at 760 mmHg; (22)Vapour Pressure: 0.052 mmHg at 25°C.
You should be cautious while dealing with this chemical. It is harmful by inhalation, in contact with skin and if swallowed, and also irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Brc1cc(F)cc(F)c1\N=C=O
(2)InChI: InChI=1/C7H2BrF2NO/c8-5-1-4(9)2-6(10)7(5)11-3-12/h1-2H
(3)InChIKey: NPRYGRLJCFTSBA-UHFFFAOYAS