Name: 2-BROMO-3-FLUOROBENZOTRIFLUORIDE
SKU: 104540-42-3

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Basic Information

Molecular Structure:
CAS No.:	104540-42-3
Name:	2-BROMO-3-FLUOROBENZOTRIFLUORIDE

Formula:	C₇H₃BrF₄
Molecular Weight:	242.998
Synonyms:	2-Bromo-1-fluoro-3-trifluoromethylbenzene;2-Bromo-3-fluorobenzotrifluoride;2-Fluoro-6-trifluoromethylbromobenzene;
Density:	1.695 g/cm³
Boiling Point:	161.7 °C at 760 mmHg
Flash Point:	66.4 °C
Appearance:	slightly yellow liquid
Hazard Symbols:	Xi, Xn
Risk Codes:	36/37/38-20/21/22
Safety:	26-36/37/39-36
PSA:	0.00000
LogP:	3.60700

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Specification

The Benzene,2-bromo-1-fluoro-3-(trifluoromethyl)- is an organic compound with the formula C₇H₃BrF₄. The IUPAC name of this chemical is 2-bromo-1-fluoro-3-(trifluoromethyl)benzene. With the CAS registry number 104540-42-3, it is also named as 2-Fluoro-6-(trifluoromethyl)bromobenzene. The product's categories are Aryl; C7; Halogenated Hydrocarbons. It is slightly yellow liquid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of Benzene,2-bromo-1-fluoro-3-(trifluoromethyl)- can be summarized as: (1)ACD/LogP: 3.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.25; (4)ACD/LogD (pH 7.4): 3.25; (5)ACD/BCF (pH 5.5): 175.14; (6)ACD/BCF (pH 7.4): 175.14; (7)ACD/KOC (pH 5.5): 1404.18; (8)ACD/KOC (pH 7.4): 1404.18; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.455; (13)Molar Refractivity: 38.91 cm³; (14)Molar Volume: 143.3 cm³; (15)Polarizability: 15.42×10^-24 cm³; (16)Surface Tension: 25.4 dyne/cm; (17)Enthalpy of Vaporization: 38.19 kJ/mol; (18)Vapour Pressure: 2.93 mmHg at 25°C; (19)Exact Mass: 241.935425; (20)MonoIsotopic Mass: 241.935425; (21)Heavy Atom Count: 12; (22)Complexity: 156.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Fc1cccc(c1Br)C(F)(F)F
2. InChI:InChI=1/C7H3BrF4/c8-6-4(7(10,11)12)2-1-3-5(6)9/h1-3H
3. InChIKey:UERAGXKMOXUWPC-UHFFFAOYAZ