Name: 4-METHYL-2,3,5,6-TETRAFLUOROBENZYL BROMIDE
SKU: 92814-00-1

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Basic Information

Molecular Structure:
CAS No.:	92814-00-1
Name:	4-METHYL-2,3,5,6-TETRAFLUOROBENZYL BROMIDE

Formula:	C₈H₅BrF₄
Molecular Weight:	257.025
Synonyms:	a-Bromo-2,3,5,6-tetrafluoroxylene;1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene;benzene, 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methyl-;1,1,1-Trifluoro-2-phenyl-3-buten-2-ol;1-Bromomethyl-4-methyl-2,3,5,6-tetrafluorobenzene;2,3,5,6-Tetrafluoro-4-methylbenzyl bromide;4-METHYL-2,3,5,6-TETRAFLUOROBENZYL BROMIDE;
Density:	1.69 g/cm³
Melting Point:	38.5-42.5 °C(lit.)
Boiling Point:	200.5 °C at 760 mmHg
Flash Point:	97.3 °C
Hazard Symbols:	C
Risk Codes:	34
Safety:	7-23-26-36/37/39-45
Transport Information:	UN 3261 8/PG 2
PSA:	0.00000
LogP:	3.44630

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Specification

The Benzene,1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methyl-, with the CAS registry number 92814-00-1, has the systematic name and IUPAC name of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene. And the molecular formula of the chemical is C₈H₅BrF₄.

The characteristics of Benzene,1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methyl- are as followings: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.62; (4)ACD/LogD (pH 7.4): 3.62; (5)ACD/BCF (pH 5.5): 330; (6)ACD/BCF (pH 7.4): 330; (7)ACD/KOC (pH 5.5): 2209.82; (8)ACD/KOC (pH 7.4): 2209.82; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.486; (14)Molar Refractivity: 43.7 cm³; (15)Molar Volume: 152 cm³; (16)Polarizability: 17.32×10^-24cm³; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 1.69 g/cm³; (19)Flash Point: 97.3 °C; (20)Enthalpy of Vaporization: 41.89 kJ/mol; (21)Boiling Point: 200.5 °C at 760 mmHg; (22)Vapour Pressure: 0.458 mmHg at 25°C.

You should be cautious while dealing with this chemical. It may cause burns. Therefore, you had better take the following instructions: Keep container tightly closed; Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer); Wear suitable protective clothing, gloves and eye/face protection; If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Fc1c(c(F)c(F)c(c1F)CBr)C
(2)InChI: InChI=1/C8H5BrF4/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3
(3)InChIKey: JGBVMYAEIPKDQB-UHFFFAOYAV