2-Thiobenzyl nicotinic acid supplier

Name
2-Thiobenzyl nicotinic acid
EINECS
CAS No. 112811-90-2
Article Data8
CAS DataBase
Density 1.33 g/cm³
Solubility
Melting Point 188-190 °C
Formula C₁₃H₁₁NO₂S
Boiling Point 431.1 °C at 760 mmHg
Molecular Weight 245.302
Flash Point 214.5 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-(Phenylmethylthio)-3-pyridinecarboxylicacid;
PSA 75.49000
LogP 3.07210

2-Thiobenzyl nicotinic acid Specification

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

Product Name

2-Thiobenzyl nicotinic acid

2-Thiobenzyl nicotinic acid Specification

Related Products

Hot Products