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CAS No.: | 212755-81-2 |
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Name: | 2-(3-HYDROXYCARBONYL-6-PYRIDYL)MALONDIALDEHYDE |
Molecular Structure: | |
Formula: | C9H7NO4 |
Molecular Weight: | 193.15618 |
Synonyms: | 2-(3-Hydroxycarbonyl-6-pyridyl)malondialdehyde; |
Density: | 1.38 g/cm3 |
Melting Point: | >275 °C(dec.) |
Boiling Point: | 378.9 °C at 760 mmHg |
Flash Point: | 182.9 °C |
Appearance: | light brown powder |
Hazard Symbols: | Xi |
PSA: | 84.33000 |
LogP: | 0.26120 |
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The 3-Pyridinecarboxylicacid, 6-(1-formyl-2-oxoethyl)-, with the CAS registry number of 212755-81-2, is also known as 2-(3-Hydroxycarbonyl-6-pyridyl)malondialdehyde. This chemical's molecular formula is C9H7NO4 and molecular weight is 193.15618. What's more, its systematic name is 6-(1-Formyl-2-oxoethyl)pyridine-3-carboxylic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. In addition, this chemical may cause inflammation to the skin or other mucous membranes.
Physical properties about 3-Pyridinecarboxylicacid, 6-(1-formyl-2-oxoethyl)- are: (1)ACD/LogP: -0.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.63; (4)ACD/LogD (pH 7.4): -3.67; (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: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 73.33 Å2; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 45.83 cm3; (15)Molar Volume: 139.8 cm3; (16)Polarizability: 18.16×10-24 cm3; (17)Surface Tension: 64.4 dyne/cm; (18)Density: 1.38 g/cm3; (19)Flash Point: 182.9 °C; (20)Enthalpy of Vaporization: 66.12 kJ/mol; (21)Boiling Point: 378.9 °C at 760 mmHg; (22)Vapour Pressure: 2.05E-06 mmHg at 25 °C.
You can still convert the following data into molecular structure:
(1) SMILES: O=CC(c1ncc(cc1)C(=O)O)C=O
(2) InChI: InChI=1/C9H7NO4/c11-4-7(5-12)8-2-1-6(3-10-8)9(13)14/h1-5,7H,(H,13,14)
(3) InChIKey: ASEYNVDFAPPYDR-UHFFFAOYAV