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205680-83-7

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Basic Information
CAS No.: 205680-83-7
Name: 2-(3-HYDROXYCARBONYL-2-NITROPHENYL)MALONDIALDEHYDE, 95
Molecular Structure:
Molecular Structure of 205680-83-7 (2-(3-HYDROXYCARBONYL-2-NITROPHENYL)MALONDIALDEHYDE, 95)
Formula: C10H7NO6
Molecular Weight: 237.169
Synonyms: 2-(3-Hydroxycarbonyl-2-nitrophenyl)-malondialdehyde;
Density: 1.496 g/cm3
Melting Point: 215-217 °C
Boiling Point: 464.6 °C at 760 mmHg
Flash Point: 204.2 °C
Hazard Symbols: IrritantXi
PSA: 117.26000
LogP: 1.29760
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Specification

The Benzoicacid, 3-(1-formyl-2-oxoethyl)-2-nitro-, with the CAS registry number 205680-83-7, is also known as 2-(3-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 3-(1-Formyl-2-oxoethyl)-2-nitrobenzoic acid. It is yellow to beige powder. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. This chemical should be kept in a cold and dry place.

Physical properties about Benzoicacid, 3-(1-formyl-2-oxoethyl)-2-nitro- are: (1) ACD/LogP: 1.24; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -2.85; (4) ACD/LogD (pH 7.4): -2.9; (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: 204.2 °C; (19) Enthalpy of Vaporization: 76.5 kJ/mol; (20) Boiling Point: 464.6 °C at 760 mmHg; (21) Vapour Pressure: 1.97E-09 mmHg at 25 °C; (22) Melting Point: 215-217 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=CC(C=O)c1cccc(c1[N+]([O-])=O)C(=O)O
(2) InChI: InChI=1/C10H7NO6/c12-4-6(5-13)7-2-1-3-8(10(14)15)9(7)11(16)17/h1-6H,(H,14,15)
(3) InChIKey: WHFZKCYOFGVOLR-UHFFFAOYAE