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CAS No.: | 147779-25-7 |
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Name: | 2-BENZOYLNICOTINIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C13H9NO3 |
Molecular Weight: | 227.22 |
Synonyms: | 2-Benzoylpyridine-3-carboxylicacid; |
Density: | 1.311 g/cm3 |
Melting Point: | 186-187 °C(Solv: ligroine (8032-32-4); ethyl ether (60-29-7)) |
Boiling Point: | 465.4 °C at 760 mmHg |
Flash Point: | 235.3 °C |
PSA: | 67.26000 |
LogP: | 2.01080 |
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This chemical is called 3-Pyridinecarboxylicacid, 2-benzoyl-, and its systematic name is 2-benzoylpyridine-3-carboxylic acid. With the molecular formula of C13H9NO3, its molecular weight is 227.22. The CAS registry number of this chemical is 147779-25-7.
Other characteristics of the 3-Pyridinecarboxylicacid, 2-benzoyl- can be summarised as followings: (1)ACD/LogP: 0.75; (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: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 56.26 Å2; (11)Index of Refraction: 1.622; (12)Molar Refractivity: 61.06 cm3; (13)Molar Volume: 173.3 cm3; (14)Polarizability: 24.2×10-24cm3; (15)Surface Tension: 60.4 dyne/cm; (16)Density: 1.311 g/cm3; (17)Flash Point: 235.3 °C; (18)Enthalpy of Vaporization: 76.6 kJ/mol; (19)Boiling Point: 465.4 °C at 760 mmHg; (20)Vapour Pressure: 1.84E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(c1ncccc1C(=O)O)c2ccccc2
2.InChI: InChI=1/C13H9NO3/c15-12(9-5-2-1-3-6-9)11-10(13(16)17)7-4-8-14-11/h1-8H,(H,16,17)
3.InChIKey: CUADCEFWXFDKEK-UHFFFAOYAW