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| CAS No.: | 710-18-9 |
|---|---|
| Name: | 4-(Trifluoromethoxy)anisole |
| Article Data: | 4 |
| Molecular Structure: | |
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|
|
| Formula: | C8H7F3O2 |
| Molecular Weight: | 192.138 |
| Synonyms: | 1-Methoxy-4-(trifluoromethoxy)benzene;4-(Trifluoromethoxy)anisole; |
| EINECS: | -0 |
| Density: | 1.249 g/cm3 |
| Boiling Point: | 164.2 ºC at 760 mmHg |
| Flash Point: | 59.2 ºC |
| Appearance: | Clear faintly yellow liquid |
| Hazard Symbols: |
 Xi； Xn； F
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 23-26-37/39 |
| Transport Information: | UN 1993 |
| PSA: | 18.46000 |
| LogP: | 2.59380 |
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Specification
The 4-(Trifluoromethoxy)Anisole, with its CAS registry number 710-18-9, has the IUPAC name of 1-methoxy-4-(trifluoromethoxy)benzene. For being a kind of clear faintly yellow liquid, it has the product categories which are including Anisole; Anisoles, Alkyloxy Compounds & Phenylacetates; Fluorine Compounds; Ethers; Organic Building Blocks; Oxygen Compounds; Trifluoro-methoxy-benzene series.
The physical properties of this chemical are as below: (1)ACD/LogP: 3.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.13; (4)ACD/LogD (pH 7.4): 3.13; (5)ACD/BCF (pH 5.5): 141.95; (6)ACD/BCF (pH 7.4): 141.95; (7)ACD/KOC (pH 5.5): 1208.12; (8)ACD/KOC (pH 7.4): 1208.12; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46; (13)Index of Refraction: 1.434; (14)Molar Refractivity: 40.06 cm3; (15)Molar Volume: 153.8 cm3; (16)Polarizability: 15.88×10-24 cm3; (17)Surface Tension: 25 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 59.2 °C; (20)Enthalpy of Vaporization: 38.42 kJ/mol; (21)Boiling Point: 164.2 °C at 760 mmHg; (22)Vapour Pressure: 2.61 mmHg at 25°C; (23)Exact Mass: 192.039814; (24)MonoIsotopic Mass: 192.039814; (25)Topological Polar Surface Area: 18.5; (26)Heavy Atom Count: 13; (27)Complexity: 150.
When you are dealing with this chemical, you should be very careful. For one thing, it is irritant which may cause inflammation to the skin or other mucous membranes. And it is irritating to eyes, respiratory system and skin. For another thing, it is harmful which may cause damage to health. And it will be dangerous if by inhalation, in contact with skin and if swallowed. In addition, it is highly flammable which may catch fire in contact with air, only needing brief contact with an ignition source, and it has a very low flash point or evolve highly flammable gases in contact with water.
Therefore, you should wear suitable gloves and eye/face protection. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and do remember not to breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: COC1=CC=C(C=C1)OC(F)(F)F
(2)InChI: InChI=1S/C8H7F3O2/c1-12-6-2-4-7(5-3-6)13-8(9,10)11/h2-5H,1H3
(3)InChIKey: NOAFZIOGGDPYKK-UHFFFAOYSA-N