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3-(Trifluoromethoxy)anisole

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Name

3-(Trifluoromethoxy)anisole

EINECS N/A
CAS No. 142738-94-1 Density 1.249 g/cm3
PSA 18.46000 LogP 2.59380
Solubility N/A Melting Point N/A
Formula C8H7F3O2 Boiling Point 162.5 °C at 760 mmHg
Molecular Weight 192.138 Flash Point 58.2 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 142738-94-1 (3-(TRIFLUOROMETHOXY)ANISOLE) Hazard Symbols IrritantXi;FlammableF
Synonyms

3-(Trifluoromethoxy)anisole;

Article Data 5

3-(Trifluoromethoxy)anisole Specification

The Benzene,1-methoxy-3-(trifluoromethoxy)-, with its CAS registry number 142738-94-1, has the IUPAC name of 1-methoxy-3-(trifluoromethoxy)benzene. With its chemical formula of C8H7F3O2, it is usually applied as the intermediate in organic synthesis.

The characteristics of this chemical are as below: (1)ACD/LogP: 2.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.96; (4)ACD/LogD (pH 7.4): 2.96; (5)ACD/BCF (pH 5.5): 105.47; (6)ACD/BCF (pH 7.4): 105.47; (7)ACD/KOC (pH 5.5): 976.73; (8)ACD/KOC (pH 7.4): 976.73; (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: 58.2 °C; (20)Enthalpy of Vaporization: 38.27 kJ/mol; (21)Boiling Point: 162.5 °C at 760 mmHg; (22)Vapour Pressure: 2.82 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: 158.

When you are dealing with this chemical, you should be cautious. For one thing, it is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. For another thing, 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 protective clothing, gloves and eye/face protection and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: COC1=CC(=CC=C1)OC(F)(F)F
(2)InChI: InChI=1S/C8H7F3O2/c1-12-6-3-2-4-7(5-6)13-8(9,10)11/h2-5H,1H3
(3)InChIKey: OKSRAPDSZKICKZ-UHFFFAOYSA-N

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