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| CAS No.: | 94651-33-9 |
|---|---|
| Name: | 2-(TRIFLUOROMETHOXY)BENZALDEHYDE |
| Article Data: | 4 |
| Molecular Structure: | |
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|
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| Formula: | C8H5F3O2 |
| Molecular Weight: | 190.122 |
| Synonyms: | 2-(Trifluoromethoxy)benzaldehyde;Benzaldehyde, 2-(trifluoromethoxy)-; |
| EINECS: | -0 |
| Density: | 1.343 g/cm3 |
| Boiling Point: | 187.5 °C at 760 mmHg |
| Flash Point: | 65.7 °C |
| Appearance: | Colorless to pale yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 2.39770 |
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Specification
The IUPAC name of 2-(Trifluoromethoxy)benzaldehyde is 2-(trifluoromethoxy)benzaldehyde. With the CAS registry number 94651-33-9, it is also named as Benzaldehyde, 2-(trifluoromethoxy)-. The product's categories are Trifluoroanisole series; Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Miscellaneous; Aldehydes; C8; Carbonyl Compounds; Benzaldehyde series. Besides, it is colorless to pale yellow liquid, which should be stored in closed container in a cool and dry warehouse away from oxidizing agents. In addition, its molecular formula is C8H5F3O2 and molecular weight is 190.12.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.75; (4)ACD/LogD (pH 7.4): 2.75; (5)ACD/BCF (pH 5.5): 72.53; (6)ACD/BCF (pH 7.4): 72.53; (7)ACD/KOC (pH 5.5): 747.1; (8)ACD/KOC (pH 7.4): 747.1; (9)H bond acceptors: 2; (10)H bond donors: 0; (11)Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.479; (14)Molar Refractivity: 40.14 cm3; (15)Molar Volume: 141.4 cm3; (16)Polarizability: 15.91×10-24cm3; (17)Surface Tension: 30.5 dyne/cm; (18)Density: 1.343 g/cm3; (19)Flash Point: 65.7 °C; (20)Enthalpy of Vaporization: 42.37 kJ/mol; (21)Boiling Point: 187.5 °C at 760 mmHg; (22)Vapour Pressure: 0.63 mmHg at 25 °C.
Preparation of 2-(Trifluoromethoxy)benzaldehyde: this chemical can be prepared by N,N-Dimethyl-formamide and Phenyl-trifluoromethyl ether.
This reaction needs sec-Butyllithium, N,N,N',N'-Tetramethylethylenediamine, Tetrahydrofuran and Cyclohexane at temperature of -75 °C. The reaction time is 2 hours. The yield is 93 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, please rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES:FC(F)(F)Oc1ccccc1C=O
(2)InChI:InChI=1/C8H5F3O2/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-5H
(3)InChIKey:CPHXLFKIUVVIOQ-UHFFFAOYAC
(4)Std. InChI:InChI=1S/C8H5F3O2/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-5H
(5)Std. InChIKey:CPHXLFKIUVVIOQ-UHFFFAOYSA-N