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| CAS No.: | 861928-27-0 |
|---|---|
| Name: | 4-BROMO-2-(TRIFLUOROMETHYL)BENZALDEHYDE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H4BrF3O |
| Molecular Weight: | 253.018 |
| Synonyms: | 4-Bromo-2-(trifluoromethyl)benzaldehyde;benzaldehyde, 4-bromo-2-(trifluoromethyl)-; |
| Density: | 1.678 g/cm3 |
| Melting Point: | 48-50 ºC |
| Boiling Point: | 243.128 °C at 760 mmHg |
| Flash Point: | 100.84 °C |
| Solubility: | Sparingly soluble in water (0.083 g/L) (25°C). |
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Specification
The 4-Bromo-2-(trifluoromethyl)benzaldehyde, with the CAS registry number 861928-27-0, is also called benzaldehyde, 4-bromo-2-(trifluoromethyl)-. It is a kind of air sensitive chemical, so it should be stored in the sealed containers which is full of inert gas, and it also should keep cool and dry. The molecular formula of the chemical is C8H4BrF3O.
The characteristics of 4-Bromo-2-(trifluoromethyl)benzaldehyde are as followings: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 170; (6)ACD/BCF (pH 7.4): 170; (7)ACD/KOC (pH 5.5): 1372; (8)ACD/KOC (pH 7.4): 1372; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 45.676 cm3; (15)Molar Volume: 150.795 cm3; (16)Polarizability: 18.107×10-24cm3; (17)Surface Tension: 32.496 dyne/cm; (18)Density: 1.678 g/cm3; (19)Flash Point: 100.84 °C; (20)Enthalpy of Vaporization: 48.013 kJ/mol; (21)Boiling Point: 243.128 °C at 760 mmHg; (22)Vapour Pressure: 0.033 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1ccc(Br)cc1C(F)(F)F
(2)InChI: InChI=1/C8H4BrF3O/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-4H
(3)InChIKey: PROPHDFGNNBHJX-UHFFFAOYAZ