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4-Methoxy-3-nitrobenzotrifluoride

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Name

4-Methoxy-3-nitrobenzotrifluoride

EINECS 206-891-4
CAS No. 394-25-2 Density 1.393 g/cm3
PSA 55.05000 LogP 3.14540
Solubility N/A Melting Point 47-49 °C(lit.)
Formula C8H6F3NO3 Boiling Point 251.8 °C at 760 mmHg
Molecular Weight 221.136 Flash Point 106.1 °C
Transport Information UN 3261 8/PG 2 Appearance yellow crystalline powder
Safety 22-26-36/37/39-45-27 Risk Codes 34
Molecular Structure Molecular Structure of 394-25-2 (4-METHOXY-3-NITROBENZOTRIFLUORIDE) Hazard Symbols IrritantXi, CorrosiveC
Synonyms

Anisole,2-nitro-4-(trifluoromethyl)- (7CI,8CI);2-Nitro-4-(trifluoromethyl)anisole;NSC 88325;

Article Data 11

4-Methoxy-3-nitrobenzotrifluoride Specification

The Benzene,1-methoxy-2-nitro-4-(trifluoromethyl)-, with CAS registry number 394-25-2, belongs to the following product categories: (1)Miscellaneous; (2)Trifluoromethyl-benzene series. It has the systematic name of 1-methoxy-2-nitro-4-(trifluoromethyl)benzene. This chemical is a kind of yellow crystalline powder. And the chemical formula of this chemical is C8H6F3NO3. What's more, its EINECS is 206-891-4.

Physical properties of Benzene,1-methoxy-2-nitro-4-(trifluoromethyl)-: (1)ACD/LogP: 3.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.09; (4)ACD/LogD (pH 7.4): 3.09; (5)ACD/BCF (pH 5.5): 132.21; (6)ACD/BCF (pH 7.4): 132.21; (7)ACD/KOC (pH 5.5): 1148.2; (8)ACD/KOC (pH 7.4): 1148.2; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.471; (14)Molar Refractivity: 44.45 cm3; (15)Molar Volume: 158.7 cm3; (16)Polarizability: 17.62×10-24cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 1.392 g/cm3; (19)Flash Point: 106.1 °C; (20)Enthalpy of Vaporization: 46.93 kJ/mol; (21)Boiling Point: 251.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0319 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-methoxy-2-nitro-4-(trifluoromethyl)- may cause burns. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. After using it, take off immediately all contaminated clothing. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(OC)c([N+]([O-])=O)c1
(2)InChI: InChI=1/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
(3)InChIKey: MAAFHLOZHBKYTG-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
(5)Std. InChIKey: MAAFHLOZHBKYTG-UHFFFAOYSA-N

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