2-Nitrobenzotrifluoride

The CAS register number of Benzene,1-nitro-2-(trifluoromethyl)- is 384-22-5. It also can be called as 2-Nitro-alpha,alpha,alpha-trifluorotoluene and the IUPAC name about this chemical is 1-nitro-2-(trifluoromethyl)benzene. The molecular formula about this chemical is C₇H₄F₃NO₂ and the molecular weight is 191.11.

Physical properties about Benzene,1-nitro-2-(trifluoromethyl)- are: (1)ACD/LogP: 2.58; (2)ACD/LogD (pH 5.5): 2.58; (3)ACD/LogD (pH 7.4): 2.58; (4)ACD/BCF (pH 5.5): 53.81; (5)ACD/BCF (pH 7.4): 53.81; (6)ACD/KOC (pH 5.5): 603.31; (7)ACD/KOC (pH 7.4): 603.31; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 45.82Ų; (11)Index of Refraction: 1.472; (12)Molar Refractivity: 37.77 cm³; (13)Molar Volume: 134.7 cm³; (14)Polarizability: 14.97x10^-24cm³; (15)Surface Tension: 31.7 dyne/cm; (16)Enthalpy of Vaporization: 43.53 kJ/mol; (17)Boiling Point: 217.4 °C at 760 mmHg; (18)Vapour Pressure: 0.196 mmHg at 25°C.

Preparation: this chemical can be prepared by 1-chloro-2-nitro-benzene and dibromo-difluoro-methane. This reaction will need reagent copper, dimethylacetamide. The reaction time is 16 hour(s) with reaction temperature of 100℃. The yield is about 100%.

Uses of Benzene,1-nitro-2-(trifluoromethyl)-: it can be used to produce 2-trifluoromethyl-aniline. This reaction will need reagent iron and aqueous HCl.

When you are using this chemical, please be cautious about it as the following:
This chemical is toxic by inhalation, in contact with skin and if swallowed and it is irritating to eyes, respiratory system and skin. When you are 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: FC(F)(F)c1ccccc1[N+]([O-])=O
(2)InChI: InChI=1/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
(3)InChIKey: NDZJSUCUYPZXPR-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-1-2-4-6(5)11(12)13/h1-4H
(5)Std. InChIKey: NDZJSUCUYPZXPR-UHFFFAOYSA-N