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| CAS No.: | 175276-60-5 |
|---|---|
| Name: | 5-(4-CHLOROPHENYL)-2-(TRIFLUOROMETHYL)FURAN-3-CARBOXYLIC ACID |
| Molecular Structure: | |
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|
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| Formula: | C12H6ClF3O3 |
| Molecular Weight: | 290.626 |
| Synonyms: | 5-(4-Chlorophenyl)-2-trifluoromethylfuran-3-carboxylicacid;5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid;3-Furancarboxylic acid, 5-(4-chlorophenyl)-2-(trifluoromethyl)-; |
| Density: | 1.486 g/cm3 |
| Melting Point: | 188-190°C |
| Boiling Point: | 400.6 °C at 760 mmHg |
| Flash Point: | 196.1 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xi;  C
|
| Risk Codes: | 36/37/38-34 |
| Safety: | 26-36/37/39-45-22 |
| PSA: | 50.44000 |
| LogP: | 4.31700 |
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Specification
The 3-Furancarboxylic acid,5-(4-chlorophenyl)-2-(trifluoromethyl)-, with the CAS registry number 175276-60-5, has the systematic name of 5-(4-chlorophenyl)-2-(trifluoromethyl)furan-3-carboxylic acid. It is a kind of white to light yellow crystal powder, and the molecular formula of the chemical is C12H6ClF3O3.
The characteristics of 3-Furancarboxylic acid,5-(4-chlorophenyl)-2-(trifluoromethyl)- are as followings: (1)ACD/LogP: 5.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 1.89; (5)ACD/BCF (pH 5.5): 11.43; (6)ACD/BCF (pH 7.4): 2.86; (7)ACD/KOC (pH 5.5): 38.01; (8)ACD/KOC (pH 7.4): 9.49; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.44 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 59.94 cm3; (15)Molar Volume: 195.5 cm3; (16)Polarizability: 23.76×10-24cm3; (17)Surface Tension: 39.4 dyne/cm; (18)Density: 1.486 g/cm3; (19)Flash Point: 196.1 °C; (20)Enthalpy of Vaporization: 68.7 kJ/mol; (21)Boiling Point: 400.6 °C at 760 mmHg; (22)Vapour Pressure: 3.89E-07 mmHg at 25°C.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and may cause burns. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(F)c2oc(c1ccc(Cl)cc1)cc2C(=O)O
(2)InChI: InChI=1/C12H6ClF3O3/c13-7-3-1-6(2-4-7)9-5-8(11(17)18)10(19-9)12(14,15)16/h1-5H,(H,17,18)
(3)InChIKey: BQUIEVOFWHVZAW-UHFFFAOYAZ