2-(4-chlorophenoxy)pyridine-3-carboxylic acid

• ChemBase ID: 79248
• Molecular Formular: C12H8ClNO3
• Molecular Mass: 249.64982
• Monoisotopic Mass: 249.0192708
• SMILES: O(c1c(cccn1)C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1ncccc1C(=O)O
• InChI: InChI=1S/C12H8ClNO3/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: FVAZJGJEENAKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenoxy)pyridine-3-carboxylic acid
• Synonyms: 2-(4-chlorophenoxy)nicotinic acid; 2-(4-Chlorophenoxy)pyridine-3-carboxylic acid; 2-(4-Chlorophenoxy)nicotinic acid; 2-(4-氯苯氧基)烟酸

Database IDs

• CAS Number: 51362-37-9
• MDL Number: MFCD00052116
• PubChem SID: 162044011
• PubChem CID: 609454

CALCULATED PROPERTIES

• Acid pKa: 4.4189153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.997731
• LogD (pH = 7.4): 0.23855168
• Log P: 3.1119456
• Molar Refractivity: 62.5164 cm^3
• Polarizability: 24.0026 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-159°C

Safety Information

• 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: 97%; 98%