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CAS No.: | 1958-93-6 |
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Name: | 2-FLUORO-6-NITROBENZYL BROMIDE |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C7H5BrFNO2 |
Molecular Weight: | 234.025 |
Synonyms: | Toluene, a-bromo-2-fluoro-6-nitro-(7CI,8CI);2-Bromomethyl-1-fluoro-3-nitrobenzene;2-Fluoro-6-nitrobenzyl bromide; |
EINECS: | 217-801-8 |
Density: | 1.733 g/cm3 |
Melting Point: | 53-54 °C |
Boiling Point: | 275.5 °C at 760 mmHg |
Flash Point: | 120.4 °C |
Solubility: | Insoluble in water. |
Hazard Symbols: | C |
Risk Codes: | 34 36/37/38 |
Safety: | 26-36/37/39-45 |
Transport Information: | UN 3261 |
PSA: | 45.82000 |
LogP: | 3.15200 |
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The Benzene, 2-(bromomethyl)-1-fluoro-3-nitro-, with the CAS registry number 1958-93-6, is also known as 2-Fluoro-6-nitrobenzyl bromide. It belongs to the product category of API Intermediates. And its EINECS registry number is 217-801-8. This chemical's molecular formula is C7H5BrFNO2 and molecular weight is 234.02. What's more, its IUPAC name is 2-(Bromomethyl)-1-fluoro-3-nitrobenzene. 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 Benzene, 2-(bromomethyl)-1-fluoro-3-nitro- are: (1)ACD/LogP: 2.60; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.6; (4)ACD/LogD (pH 7.4): 2.6; (5)ACD/BCF (pH 5.5): 55.79; (6)ACD/BCF (pH 7.4): 55.79; (7)ACD/KOC (pH 5.5): 619.16; (8)ACD/KOC (pH 7.4): 619.16; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 45.44 cm3; (15)Molar Volume: 134.9 cm3; (16)Polarizability: 18.01×10-24 cm3; (17)Surface Tension: 49.9 dyne/cm; (18)Density: 1.733 g/cm3; (19)Flash Point: 120.4 °C; (20)Enthalpy of Vaporization: 49.33 kJ/mol; (21)Boiling Point: 275.5 °C at 760 mmHg; (22)Vapour Pressure: 0.00852 mmHg at 25 °C.
Uses of Benzene, 2-(bromomethyl)-1-fluoro-3-nitro-: it is used to produce other chemicals. For example, it is used to produce 2-(2-Fluoro-6-nitro-benzylsulfanyl)-6-methyl-1H-benzoimidazole. The reaction needs reagent CH3ONa. Meanwhile, it needs solvents Methanol, Dimethylformamide, Methanol, Dimethylformamide. The reaction time is 10 minutes with reaction temperature of 20 °C. The yield is about 57 %.
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. During using it, wear suitable protective clothing, gloves and eye/face protection. 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: BrCc1c(cccc1F)[N+]([O-])=O
(2) InChI: InChI=1/C7H5BrFNO2/c8-4-5-6(9)2-1-3-7(5)10(11)12/h1-3H,4H2
(3) InChIKey: KKSODTKRSQTJFZ-UHFFFAOYAY