Basic information
- Name:
Benzene,1-(bromomethyl)-3,5-bis(trifluoromethyl)-
- Superlist Name:
- 3,5-Bis(trifluoromethyl)benzyl bromide
- CAS No.:
32247-96-4
- Molecular Structure:
- Formula:
- C9H5BrF6
- Molecular Weight:
- 307.03
- Synonyms:
- Mesitylene,a''-bromo-a,a,a,a',a',a'-hexafluoro- (8CI);1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene;1-Bromomethyl-3,5-ditrifluoromethylbenzene;3,5-(Trifluoromethyl)benzylbromide;3,5-Di(trifluoromethyl)benzylbromide;
- EINECS:
- 250-971-1
- Density:
- 1.651 g/cm3
- Boiling Point:
- 178.3 °C at 760 mmHg
- Flash Point:
- 26.1 °C
- Hazard Symbols:
F; 
C- Risk Codes:
- 10-34
- Safety Description:
- 26-36/37/39-45-25-16 Details
- Transport Information:
- UN 2920 8/PG 2
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Specification
The CAS registry number of 3,5-Bis(trifluoromethyl)benzyl bromide is 32247-96-4. The IUPAC name is 1-(bromomethyl)-3,5-bis(trifluoromethyl)benzene. Its EINECS registry number is 250-971-1. In addition, the molecular formula is C9H5BrF6 and the molecular weight is 307.03. It is a kind of light yellow liquid and belongs to the classes of Fluorides; Aromatic Halides (substituted).
Physical properties about this chemical are: (1)ACD/LogP: 4.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.34; (4)ACD/LogD (pH 7.4): 4.34; (5)ACD/BCF (pH 5.5): 1175.62; (6)ACD/BCF (pH 7.4): 1175.62; (7)ACD/KOC (pH 5.5): 5486.51; (8)ACD/KOC (pH 7.4): 5486.51; (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: 1.438; (14)Molar Refractivity: 48.86 cm3; (15)Molar Volume: 185.9 cm3; (16)Polarizability: 19.36 ×10-24cm3; (17)Surface Tension: 23.7 dyne/cm; (18)Density: 1.651 g/cm3; (19)Flash Point: 26.1 °C; (20)Enthalpy of Vaporization: 39.76 kJ/mol; (21)Boiling Point: 178.3 °C at 760 mmHg; (22)Vapour Pressure: 1.34 mmHg at 25°C.
Uses of 3,5-Bis(trifluoromethyl)benzyl bromide: it can react with phosphorous acid triethyl ester to get diethyl 3,5-bis(trifluoromethyl)benzyl phosphonate. The reaction time is 1 hour at reaction temperature of 110 °C. The yield is about 95%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is flammable and can cause burns. During using it, wear suitable protective clothing, gloves and eye/face protection and avoid contact with eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. In addition, keep away from sources of ignition. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.).
You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
(2)InChI: InChI=1/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2
(3)InChIKey: ATLQGZVLWOURFU-UHFFFAOYAC
