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CAS No.: | 223127-49-9 |
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Name: | 4-(5-NITROPYRIDIN-2-YL)BENZOIC ACID |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C12H8N2O4 |
Molecular Weight: | 244.2 |
Synonyms: | Benzoic acid, 4-(5-nitro-2-pyridinyl)-; |
Density: | 1.417 g/cm3 |
Melting Point: | 307-309 °C |
Boiling Point: | 456.463 °C at 760 mmHg |
Flash Point: | 229.861 °C |
PSA: | 96.01000 |
LogP: | 2.87820 |
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The Benzoic acid,4-(5-nitro-2-pyridinyl)-, with the CAS registry number of 223127-49-9, is also known as Benzoic acid, 4-(5-nitro-2-pyridinyl)-. This chemical's molecular formula is C12H8N2O4 and molecular weight is 244.2. What's more, its systematic name is 4-(5-Nitropyridin-2-yl)benzoic acid.
Physical properties about the Benzoic acid,4-(5-nitro-2-pyridinyl)- are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 6; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 6; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 96.01 Å2; (12)Index of Refraction: 1.644; (13)Molar Refractivity: 62.412 cm3; (14)Molar Volume: 172.313 cm3; (15)Surface Tension: 66.675 dyne/cm; (16)Density: 1.417 g/cm3; (17)Flash Point: 229.861 °C; (18)Enthalpy of Vaporization: 75.49 kJ/mol; (19)Boiling Point: 456.463 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(=O)c1ccc(cc1)c2ccc(cn2)N(=O)=O
(2) InChI: InChI=1/C12H8N2O4/c15-12(16)9-3-1-8(2-4-9)11-6-5-10(7-13-11)14(17)18/h1-7H,(H,15,16)
(3) InChIKey: XYMUGROHPQPRST-UHFFFAOYAG