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105529-58-6

Basic Information
CAS No.: 105529-58-6
Name: 1-Bromo-3-fluoro-4-(trifluoromethoxy)benzene
Molecular Structure:
Molecular Structure of 105529-58-6 (1-Bromo-3-fluoro-4-(trifluoromethoxy)benzene)
Formula: C7H3BrF4O
Molecular Weight: 258.998
Synonyms: 1-Bromo-3-fluoro-4-trifluoromethoxybenzene;2-Fluoro-4-bromo-1-(trifluoromethoxy)benzene;3-Fluoro-4-trifluoromethoxybromobenzene;4-Bromo-2-fluoro-1-trifluoromethoxybenzene;
EINECS: 430-850-1
Density: 1.724 g/cm3
Melting Point: N/A
Boiling Point: 175.3 °C at 760 mmHg
Flash Point: 72.5 °C
Solubility: N/A
Appearance: cream
Hazard Symbols: N/A
Risk Codes: 36/37/38
Safety: 26-36/37/39
Transport Information: N/A
PSA: 9.23000
LogP: 3.48680
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  • 1-Bromo-3-fluoro-4-(trifluoromethoxy)benzene

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Specification

The CAS registry number of 1-Bromo-3-fluoro-4-(trifluoromethoxy)benzene is 105529-58-6. The IUPAC name is 4-bromo-2-fluoro-1-(trifluoromethoxy)benzene. In addition, the molecular formula is C7H3BrF4O and the molecular weight is 259. What's more, it belongs to the class of Aromatic Halides (substituted). It is also called 2-fluoro-4-bromo-1-(trifluoromethoxy)benzene. Besides, it should be stored in sealed container, and put in a cool and dry place. The storage place must stay away from oxidant.

Physical properties about this chemical are: (1)ACD/LogP: 4.19; (2)ACD/LogD (pH 5.5): 4.19; (3)ACD/LogD (pH 7.4): 4.19; (4)ACD/BCF (pH 5.5): 904.4; (5)ACD/BCF (pH 7.4): 904.4; (6)ACD/KOC (pH 5.5): 4547.4; (7)ACD/KOC (pH 7.4): 4547.4; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 9.23 Å2; (11)Index of Refraction: 1.459; (12)Molar Refractivity: 41.07 cm3; (13)Molar Volume: 150.2 cm3; (14)Polarizability: 16.28 ×10-24cm3; (15)Surface Tension: 27.8 dyne/cm; (16)Density: 1.724 g/cm3; (17)Flash Point: 72.5 °C; (18)Enthalpy of Vaporization: 39.47 kJ/mol; (19)Boiling Point: 175.3 °C at 760 mmHg; (20)Vapour Pressure: 1.55 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. When you are 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: Brc1cc(F)c(OC(F)(F)F)cc1
(2)InChI: InChI=1/C7H3BrF4O/c8-4-1-2-6(5(9)3-4)13-7(10,11)12/h1-3H
(3)InChIKey: SBSFDYRKNUCGBZ-UHFFFAOYAW