2-(4-HYDROXYCARBONYL-2-NITROPHENYL)MALONDIALDEHYDE, 95

The Benzoic acid,4-(1-formyl-2-oxoethyl)-3-nitro-, with the CAS registry number 205985-96-2, is also known as 2-(4-Hydroxycarbonyl-2-nitrophenyl)-malondialdehyde. This chemical's molecular formula is C₁₀H₇NO₆ and molecular weight is 237.17. What's more, its systematic name is called 4-(1-Formyl-2-oxoethyl)-3-nitrobenzoic acid. It is yellow powder and it should be kept in a cold and dry place. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzoic acid,4-(1-formyl-2-oxoethyl)-3-nitro- are: (1) ACD/LogP: 1.51; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -1.6; (4) ACD/LogD (pH 7.4): -2.59; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 1; (8) ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 7; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 5; (12) Polar Surface Area: 106.26 Å²; (13) Index of Refraction: 1.6; (14) Molar Refractivity: 54.28 cm³; (15) Molar Volume: 158.5 cm³; (16) Surface Tension: 69.5 dyne/cm; (17) Density: 1.496 g/cm³; (18) Flash Point: 202.6 °C; (19) Enthalpy of Vaporization: 76.05 kJ/mol; (20) Boiling Point: 461 °C at 760 mmHg; (21) Vapour Pressure: 2.71E-09 mmHg at 25 °C; (22) Melting Point: 199-201 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=CC(C=O)c1ccc(cc1[N+]([O-])=O)C(=O)O
(2) InChI: InChI=1/C10H7NO6/c12-4-7(5-13)8-2-1-6(10(14)15)3-9(8)11(16)17/h1-5,7H,(H,14,15)
(3) InChIKey: VFPWGRRTVZRIRQ-UHFFFAOYAB