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Benzene,2-methyl-1-nitro-4-(trifluoromethyl)-

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Name

Benzene,2-methyl-1-nitro-4-(trifluoromethyl)-

EINECS N/A
CAS No. 67192-42-1 Density 1.357 g/cm3
PSA 45.82000 LogP 3.44520
Solubility N/A Melting Point 40 °C
Formula C8H6F3NO2 Boiling Point 223 °C at 760 mmHg
Molecular Weight 205.136 Flash Point 88.7 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 67192-42-1 (2-METHYL-1-NITRO-4-(TRIFLUOROMETHYL)BENZENE) Hazard Symbols N/A
Synonyms

1-Nitro-2-methyl-4-(trifluoromethyl)benzene;2-Methyl-4-(trifluoromethyl)nitrobenzene;2-Nitro-5-(trifluoromethyl)toluene;

Article Data 6

Benzene,2-methyl-1-nitro-4-(trifluoromethyl)- Specification

The Benzene, 2-methyl-1-nitro-4-(trifluoromethyl)-, with the CAS registry number 67192-42-1, is also known as 1-Nitro-2-methyl-4-(trifluoromethyl)benzene. This chemical's molecular formula is C8H6F3NO2 and molecular weight is 205.13. What's more, its IUPAC name is 2-Methyl-1-nitro-4-(trifluoromethyl)benzene.

Physical properties about Benzene, 2-methyl-1-nitro-4-(trifluoromethyl)- are: (1)ACD/LogP: 3.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.01; (4)ACD/LogD (pH 7.4): 3.01; (5)ACD/BCF (pH 5.5): 114.2; (6)ACD/BCF (pH 7.4): 114.2; (7)ACD/KOC (pH 5.5): 1033.95; (8)ACD/KOC (pH 7.4): 1033.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.475; (14)Molar Refractivity: 42.6 cm3; (15)Molar Volume: 151 cm3; (16)Polarizability: 16.88×10-24 cm3; (17)Surface Tension: 31.4 dyne/cm; (18)Density: 1.357 g/cm3; (19)Flash Point: 88.7 °C; (20)Enthalpy of Vaporization: 44.08 kJ/mol; (21)Boiling Point: 223 °C at 760 mmHg; (22)Vapour Pressure: 0.146 mmHg at 25 °C.

Uses of Benzene, 2-methyl-1-nitro-4-(trifluoromethyl)-: it is used to produce other chemicals. For example, it is used to produce 2-[1-(4-Methoxy-phenyl)-2-(2-nitro-5-trifluoromethyl-phenyl)-ethyl]-malonic acid dimethyl ester at ambient temperature. This reaction needs reagents Potassium carbonate, Tetrabutylammonium fluoride, 4A Molecular sieves. Meanwhile, it needs solvent Tetrahydrofuran. The reaction time is 30 minutes. The yield is about 75 %.

Benzene, 2-methyl-1-nitro-4-(trifluoromethyl)- can react with (4-Methoxy-benzylidene)-malonic acid dimethyl ester to get 2-[1-(4-Methoxy-phenyl)-2-(2-nitro-5-trifluoromethyl-phenyl)-ethyl]-malonic acid dimethyl ester.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=[N+]([O-])c1ccc(cc1C)C(F)(F)F
(2) InChI: InChI=1/C8H6F3NO2/c1-5-4-6(8(9,10)11)2-3-7(5)12(13)14/h2-4H,1H3
(3) InChIKey: PCCXJSOGGOWRJC-UHFFFAOYAU

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