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| CAS No.: | 401-95-6 |
|---|---|
| Name: | 3,5-Bis(trifluoromethyl)benzaldehyde |
| Article Data: | 27 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H4F6O |
| Molecular Weight: | 242.121 |
| Synonyms: | 3,5-Ditrifluoromethylbenzaldehyde;3,5- Di(trifluoromethyl)benzaldehyde;3,5-Bis(trifluoromethyl)benzaldehyde; |
| EINECS: | 257-356-7 |
| Density: | 1.44 g/cm3 |
| Melting Point: | -2oC |
| Boiling Point: | 188.505 °C at 760 mmHg |
| Flash Point: | 57.481 °C |
| Solubility: | Insoluble in water. Soluble in many organic solvents. |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 36/37/38-22 |
| Safety: | 26-36-37/39 |
| PSA: | 17.07000 |
| LogP: | 3.53670 |
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Specification
The 3,5-Bis(trifluoromethyl)benzaldehyde, with the CAS registry number 401-95-6, is also known as 5-Phenylcarbamoylamino-1,2,3-thiadiazole. It belongs to the product categories of Fluorides; Fluorin-contained benzaldehyde series; Fluorobenzene; Aromatic Aldehydes & Derivatives (substituted); Aldehydes; C9; Carbonyl Compounds; Building Blocks; Chemical Synthesis; Organic Building Blocks. Its EINECS number is 257-356-7. This chemical's molecular formula is C9H4F6O and molecular weight is 242.12. What's more, its systematic name is 3,5-Bis(trifluoromethyl)benzaldehyde. This chemcial is used as intermediates for medicine and pesticide.
Physical properties of 3,5-Bis(trifluoromethyl)benzaldehyde are: (1)ACD/LogP: 3.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.14; (5)ACD/BCF (pH 5.5): 143.42; (6)ACD/BCF (pH 7.4): 143.42; (7)ACD/KOC (pH 5.5): 1217.07; (8)ACD/KOC (pH 7.4): 1217.07; (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: 1.425; (14)Molar Refractivity: 42.965 cm3; (15)Molar Volume: 168.12 cm3; (16)Polarizability: 17.033×10-24cm3; (17)Surface Tension: 22.6 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 57.481 °C; (20)Enthalpy of Vaporization: 42.472 kJ/mol; (21)Boiling Point: 188.505 °C at 760 mmHg; (22)Vapour Pressure: 0.6 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-bis(trifluoromethyl)benzyl alcohol at the ambient temperature. This reaction will need reagent pyridinium dichromate and solvent CH2Cl2 with the reaction time of 20 hours. The yield is about 72%.
benzaldehyde.jpeg)
Uses of 3,5-Bis(trifluoromethyl)benzaldehyde: it can be used to produce 3-(3,5-bis-trifluoromethyl-phenyl)-1-phenyl-propenone. It will need reagent NaOH and solvents ethanol, H2O. The yield is about 88%.
benzaldehyde.jpeg)
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It is harmful if swallowed. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)C=O
(2)Std. InChI: InChI=1S/C9H4F6O/c10-8(11,12)6-1-5(4-16)2-7(3-6)9(13,14)15/h1-4H
(3)Std. InChIKey: LDWLIXZSDPXYDR-UHFFFAOYSA-N