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| CAS No.: | 700381-18-6 |
|---|---|
| Name: | 5-FLUORO-2-METHOXYBENZYL BROMIDE 97 |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C8H8BrFO |
| Molecular Weight: | 219.053 |
| Synonyms: | 2-Bromomethyl-4-fluoro-1-methoxybenzene;2-Methoxy-5-fluorobenzylbromide;2-(bromomethyl)-4-fluoro-1-methoxybenzene;2-(Bromomethyl)-4-fluoro-1-methoxybenzene;2-(Bromomethyl)-4-fluorophenyl methyl ether;5-Fluoro-2-methoxybenzyl bromide;benzene, 2-(bromomethyl)-4-fluoro-1-methoxy-; |
| Density: | 1.488 g/cm3 |
| Melting Point: | 60-62°C |
| Boiling Point: | 236.8 °C at 760 mmHg |
| Flash Point: | 116.2 °C |
| Hazard Symbols: |
 C
|
| Transport Information: | UN 3261 |
| PSA: | 9.23000 |
| LogP: | 2.72920 |
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- Total:34 Page 1 of 1 1
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Specification
The 2-methoxy-5-fluorobenzyl bromide, with the CAS registry number 700381-18-6, has the systematic name of 2-(bromomethyl)-4-fluoro-1-methoxybenzene. It is a kind of corrosive chemical, and the molecular formula of the chemical is C8H8BrFO.
The characteristics of 2-methoxy-5-fluorobenzyl bromide are as followings: (1)ACD/LogP: 2.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 104.75; (6)ACD/BCF (pH 7.4): 104.75; (7)ACD/KOC (pH 5.5): 971.95; (8)ACD/KOC (pH 7.4): 971.95; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: Å2; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 45.57 cm3; (15)Molar Volume: 147.1 cm3; (16)Polarizability: 18.06×10-24cm3; (17)Surface Tension: 35.8 dyne/cm; (18)Density: 1.488 g/cm3; (19)Flash Point: 116.2 °C; (20)Enthalpy of Vaporization: 45.44 kJ/mol; (21)Boiling Point: 236.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0715 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: COc1ccc(F)cc1CBr
(2)InChI: InChI=1/C8H8BrFO/c1-11-8-3-2-7(10)4-6(8)5-9/h2-4H,5H2,1H3
(3)InChIKey: LXUGHXUXEMUEKR-UHFFFAOYAJ