3-Pyridinecarboxylicacid, 2-(phenylthio)- supplier

Name
2-(PHENYLTHIO)NICOTINIC ACID
EINECS
CAS No. 35620-72-5
Article Data2
CAS DataBase
Density 1.37 g/cm³
Solubility
Melting Point 165 °C
Formula C₁₂H₉NO₂S
Boiling Point 407.4 °C at 760 mmHg
Molecular Weight 231.27
Flash Point 200.2 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols R36/37/38:Irritating to eyes, respiratory system and skin.;
Synonyms 2-(Phenylthio)nicotinicacid;2-Phenylthio-3-pyridinecarboxylic acid;2-(phenylsulfanyl)pyridine-3-carboxylic acid;3-pyridinecarboxylic acid, 2-(phenylthio)-;
PSA 75.49000
LogP 2.93100

3-Pyridinecarboxylicacid, 2-(phenylthio)- Specification

The 3-Pyridinecarboxylicacid, 2-(phenylthio)-, with the CAS registry number 35620-72-5, has the systematic name of 2-(phenylsulfanyl)pyridine-3-carboxylic acid. It belongs to the product category of Organic acids. And the molecular formula of the chemical is C₁₂H₉NO₂S.

The characteristics of 3-Pyridinecarboxylicacid, 2-(phenylthio)- are as followings: (1)ACD/LogP: 2.58; (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): 1.48; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 64.49 Å²; (11)Index of Refraction: 1.68; (12)Molar Refractivity: 63.54 cm³; (13)Molar Volume: 167.9 cm³; (14)Polarizability: 25.19×10^-24cm³; (15)Surface Tension: 69.9 dyne/cm; (16)Density: 1.37 g/cm³; (17)Flash Point: 200.2 °C; (18)Enthalpy of Vaporization: 69.51 kJ/mol; (19)Boiling Point: 407.4 °C at 760 mmHg; (20)Vapour Pressure: 2.29E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)c2cccnc2Sc1ccccc1
(2)InChI: InChI=1/C12H9NO2S/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
(3)InChIKey: MGIDOIDQQMOYTH-UHFFFAOYAX

Product Name

2-(PHENYLTHIO)NICOTINIC ACID

3-Pyridinecarboxylicacid, 2-(phenylthio)- Specification

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