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CAS No.: | 10177-12-5 |
---|---|
Name: | 5-PHENYLNICOTINIC ACID |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C12H9NO2 |
Molecular Weight: | 199.209 |
Synonyms: | Nicotinicacid, 5-phenyl- (6CI,7CI,8CI);5-Phenylnicotinic acid;5-Phenylpyridine-3-carboxylic acid;NSC 404257;AKOS BAR-0484; |
Density: | 1.241 g/cm3 |
Melting Point: | 260 °C |
Boiling Point: | 420.1 °C at 760 mmHg |
Flash Point: | 207.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:Irritant; "> Xi:Irritant; |
Safety: | 26 |
PSA: | 50.19000 |
LogP: | 2.44680 |
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The 3-Pyridinecarboxylicacid, 5-phenyl-, with the CAS registry number 10177-12-5, is also known as 3-Phenyl-5-pyridinecarboxylic acid. This chemical's molecular formula is C12H9NO2 and molecular weight is 199.21. What's more, its systematic name is 5-phenylpyridine-3-carboxylic acid.
Physical properties of 3-Pyridinecarboxylicacid, 5-phenyl- are(1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.23; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 3.73; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 39.19 Å2; (12)Index of Refraction: 1.613; (13)Molar Refractivity: 55.86 cm3; (14)Molar Volume: 160.4 cm3; (15)Polarizability: 22.14×10-24 cm3; (16)Surface Tension: 54.9 dyne/cm; (17)Density: 1.241 g/cm3; (18)Flash Point: 207.8 °C; (19)Enthalpy of Vaporization: 71.04 kJ/mol; (20)Boiling Point: 420.1 °C at 760 mmHg; (21)Vapour Pressure: 8.31E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(O)c2cncc(c1ccccc1)c2
(2)InChI: InChI=1/C12H9NO2/c14-12(15)11-6-10(7-13-8-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)
(3)InChIKey: VKFXHYRIHRTEIV-UHFFFAOYAO