CAS No.104096-15-3,3-PHENYLISONICOTINIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	104096-15-3
Name:	3-PHENYLISONICOTINIC ACID
Article Data:	5

Formula:	C₁₂H₉NO₂
Molecular Weight:	199.209
Synonyms:	Isonicotinicacid, 3-phenyl- (6CI);3-Phenyl-4-pyridinecarboxylic acid;4-Pyridinecarboxylic acid, 3-phenyl-;
Density:	1.241 g/cm³
Boiling Point:	431.8 °C at 760mmHg
Flash Point:	215 °C
PSA:	50.19000
LogP:	2.44680

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Specification

The 4-Pyridinecarboxylicacid, 3-phenyl-, with the CAS registry number 104096-15-3, is also known as 3-Phenyl-4-pyridinecarboxylic acid. It belongs to the product categories of Carboxylic Acids; Pyridines. This chemical's molecular formula is C₁₂H₉NO₂ and molecular weight is 199.21. What's more, its systematic name is 3-Phenylpyridine-4-carboxylic acid.

Physical properties of 4-Pyridinecarboxylicacid, 3-phenyl- are: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.83; (4)ACD/LogD (pH 7.4): -1.32; (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: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 39.19 Å²; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 55.86 cm³; (15)Molar Volume: 160.4 cm³; (16)Polarizability: 22.14×10^-24 cm³; (17)Surface Tension: 54.9 dyne/cm; (18)Density: 1.241 g/cm³; (19)Flash Point: 215 °C; (20)Enthalpy of Vaporization: 72.47 kJ/mol; (21)Boiling Point: 431.8 °C at 760 mmHg; (22)Vapour Pressure: 3.18E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2ccncc2c1ccccc1
(2)InChI: InChI=1/C12H9NO2/c14-12(15)10-6-7-13-8-11(10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
(3)InChIKey: SCKFWWNHOUWPSF-UHFFFAOYAI