Benzeneacetic acid,4-bromo-2-nitro- (6127-11-3)

The (4-Bromo-2-nitro-phenyl)-acetic acid, with its CAS registry number 6127-11-3, has the IUPAC name of 2-(4-bromo-2-nitrophenyl)acetic acid. And its product categories are including blocks; Bromides; Carboxes. Besides, it is irritant which may cause inflammation to the skin or other mucous membranes, so you should be careful while using.

The physical properties of (4-Bromo-2-nitro-phenyl)-acetic acid are as below: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4):; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 4.67; (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; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 51.6 cm³; (15)Molar Volume: 144.9 cm³; (16)Polarizability: 20.45×10^-24 cm³; (17)Surface Tension: 65.1 dyne/cm; (18)Density: 1.794 g/cm³; (19)Flash Point: 190.9 °C; (20)Enthalpy of Vaporization: 67.68 kJ/mol; (21)Boiling Point: 392 °C at 760 mmHg; (22)Vapour Pressure: 7.56E-07 mmHg at 25°C; (23)Exact Mass: 258.94802; (24)MonoIsotopic Mass: 258.94802; (25)Topological Polar Surface Area: 83.1; (26)Heavy Atom Count: 14; (27)Complexity: 240.

In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC(=C(C=C1Br)[N+](=O)[O-])CC(=O)O
(2)InChI: InChI=1S/C8H6BrNO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)
(3)InChIKey: LBZPHZBNFDOCCR-UHFFFAOYSA-N