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CAS No.: | 112811-90-2 |
---|---|
Name: | 2-Thiobenzyl nicotinic acid |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C13H11NO2S |
Molecular Weight: | 245.302 |
Synonyms: | 2-(Phenylmethylthio)-3-pyridinecarboxylicacid; |
Density: | 1.33 g/cm3 |
Melting Point: | 188-190 °C |
Boiling Point: | 431.1 °C at 760 mmHg |
Flash Point: | 214.5 °C |
PSA: | 75.49000 |
LogP: | 3.07210 |
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The 3-Pyridinecarboxylicacid, 2-[(phenylmethyl)thio]- is an organic compound with the formula C13H11NO2S. The IUPAC name of this chemical is (6-sulfanylidenecyclohexa-1,3-dien-1-yl)methyl pyridine-3-carboxylate. With the CAS registry number 112811-90-2, it is also named as 2-(Benzylsulfanyl)nicotinic acid. The product's categories are Carboxylic Acids; Pyridines; Organic Acids; Carboxylic Acids.
Physical properties about 3-Pyridinecarboxylicacid, 2-[(phenylmethyl)thio]- are: (1)ACD/LogP: 2.43; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1.49; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 3; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 64.49 Å2; (10)Index of Refraction: 1.661; (11)Molar Refractivity: 68.18 cm3; (12)Molar Volume: 184.3 cm3; (13)Polarizability: 27.02×10-24cm3; (14)Surface Tension: 66.2 dyne/cm; (15)Density: 1.33 g/cm3; (16)Flash Point: 214.5 °C; (17)Enthalpy of Vaporization: 72.38 kJ/mol; (18)Boiling Point: 431.1 °C at 760 mmHg; (19)Vapour Pressure: 3.38E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c2cccnc2SCc1ccccc1
(2)InChI: InChI=1/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
(3)InChIKey: OJNZDGDYAXCHPB-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C13H11NO2S/c15-13(16)11-7-4-8-14-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2,(H,15,16)
(5)Std. InChIKey: OJNZDGDYAXCHPB-UHFFFAOYSA-N