2-NITRO-4-(TRIFLUOROMETHYL)PHENYLACETIC ACID

The Benzeneacetic acid,2-nitro-4-(trifluoromethyl)-, with the CAS registry number 1735-91-7 and EINECS registry number 217-081-5, has the systematic name of [2-nitro-4-(trifluoromethyl)phenyl]acetic acid. It belongs to the following product categories: Blocks; Carboxes; Nitro Compounds. And the molecular formula of the chemical is C₉H₆F₃NO₄.

The characteristics of Benzeneacetic acid,2-nitro-4-(trifluoromethyl)- are as followings: (1)ACD/LogP: 1.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.06; (4)ACD/LogD (pH 7.4): -1.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.71; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.514; (14)Molar Refractivity: 48.89 cm³; (15)Molar Volume: 162.2 cm³; (16)Polarizability: 19.38×10^-24cm³; (17)Surface Tension: 44.2 dyne/cm; (18)Density: 1.535 g/cm³; (19)Flash Point: 149.7 °C; (20)Enthalpy of Vaporization: 59.73 kJ/mol; (21)Boiling Point: 323.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000105 mmHg at 25°C. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)Cc1ccc(cc1[N+]([O-])=O)C(F)(F)F
(2)InChI: InChI=1/C9H6F3NO4/c10-9(11,12)6-2-1-5(3-8(14)15)7(4-6)13(16)17/h1-2,4H,3H2,(H,14,15)
(3)InChIKey: DUDZAZPWJFTDPV-UHFFFAOYAG