2-[(4-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 79249
• Molecular Formular: C12H8ClNO2S
• Molecular Mass: 265.71542
• Monoisotopic Mass: 264.99642718
• SMILES: S(c1c(cccn1)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Sc1ncccc1C(=O)O
• InChI: InChI=1S/C12H8ClNO2S/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
• InChIKey: FPKVNUOJWZFDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-[(4-Chlorophenyl)sulphanyl]pyridine-3-carboxylic acid; 2-[(4-Chlorophenyl)thio]nicotinic acid; 2-(4-Chlorophenylthio)pyridine-3-carboxylic acid; 2-(4-Chlorophenylthio)nicotinic acid; 2-(4-氯苯基硫代)烟酸

Database IDs

• CAS Number: 955-54-4
• MDL Number: MFCD00052117
• PubChem SID: 162044012
• PubChem CID: 725043

CALCULATED PROPERTIES

• Acid pKa: 3.6541018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9461612
• LogD (pH = 7.4): 0.47277087
• Log P: 3.800408
• Molar Refractivity: 68.9597 cm^3
• Polarizability: 26.290653 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219-221°C; 219-221°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%