2,3-Pyridinedicarboxylicacid, 5-bromo- (98555-51-2)

The 5-Bromopyridine-2,3-dicarboxylic acid, with the cas registry number 98555-51-2, also can be called Dimethyl 5-bromopyridine-2,3-dicarboxylate. This chemical's molecular formula is C₇H₄BrNO₄ and formula weight is 246.01. What's more, its systematic name is called 5-Bromopyridine-2,3-dicarboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 87.49 Å²; (11)Index of Refraction: 1.663; (12)Molar Refractivity: 45.894 cm³; (13)Molar Volume: 123.901 cm³; (14)Surface Tension: 84.966 dyne/cm; (15)Density: 1.986 g/cm³; (16)Flash Point: 216.691 °C; (17)Enthalpy of Vaporization: 72.819 kJ/mol; (18)Boiling Point: 434.687 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C; (20)Melting Point: 165 °C .

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ncc(Br)cc1C(O)=O
(2)InChI: InChI=1/C7H4BrNO4/c8-3-1-4(6(10)11)5(7(12)13)9-2-3/h1-2H,(H,10,11)(H,12,13)
(3)InChIKey: WDDREAGLVSBXOG-UHFFFAOYAC