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| CAS No.: | 118527-30-3 |
|---|---|
| Name: | 2,6-Bis(trifluoromethyl)bromobenzene |
| Molecular Structure: | |
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| Formula: | C8H3BrF6 |
| Molecular Weight: | 293.006 |
| Synonyms: | 2,6-Bis(trifluoromethyl)bromobenzene; |
| Density: | 1.697 g/cm3 |
| Melting Point: | 51-52℃ |
| Boiling Point: | 159 °C at 760 mmHg |
| Flash Point: | 50 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26/36 |
| PSA: | 0.00000 |
| LogP: | 4.48670 |
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Specification
The Benzene,2-bromo-1,3-bis(trifluoromethyl)-, with its CAS registry number 118527-30-3, has the systematic name of 2-bromo-1,3-bis(trifluoromethyl)benzene. With its molecular foumula of C8H3BrF6, it has the formula weight of 293.00. For being a kind of white solid, it belongs to the product categories which include Intermediates & Fine Chemicals; Metabolites & Impurities; Neurochemicals; Pharmaceuticals.
The characteristics of Benzene,2-bromo-1,3-bis(trifluoromethyl)- are as follows: (1)ACD/LogP: 4.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.19; (4)ACD/LogD (pH 7.4): 4.19; (5)ACD/BCF (pH 5.5): 897.09; (6)ACD/BCF (pH 7.4): 897.09; (7)ACD/KOC (pH 5.5): 4521.06; (8)ACD/KOC (pH 7.4): 4521.06; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.422; (14)Molar Refractivity: 43.9 cm3; (15)Molar Volume: 172.6 cm3; (16)Polarizability: 17.4×10-24cm3; (17)Surface Tension: 21.6 dyne/cm; (18)Density: 1.697 g/cm3; (19)Flash Point: 50 °C; (20)Enthalpy of Vaporization: 37.94 kJ/mol; (21)Boiling Point: 159 °C at 760 mmHg; (22)Vapour Pressure: 3.31 mmHg at 25°C.
When you are dealing with this chemical, you should be careful. For being irritating to eyes, respiratory system and skin, it may cause inflammation to the skin or other mucous membranes. Therefore, you should wear suitable protective clothing, and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
What's more, the following datas could be converted into the molecular structure:
(1)SMILES:FC(F)(F)c1cccc(c1Br)C(F)(F)F
(2)InChI:InChI=1/C8H3BrF6/c9-6-4(7(10,11)12)2-1-3-5(6)8(13,14)15/h1-3H
(3)InChIKey:KMISZWJLTZOROU-UHFFFAOYAT
(4)Std. InChI:InChI=1S/C8H3BrF6/c9-6-4(7(10,11)12)2-1-3-5(6)8(13,14)15/h1-3H
(5)Std. InChIKey:KMISZWJLTZOROU-UHFFFAOYSA-N