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

• ChemBase ID: 94129
• Molecular Formular: C12H8FNO3
• Molecular Mass: 233.1952232
• Monoisotopic Mass: 233.04882134
• SMILES: n1c(c(ccc1)C(=O)O)Oc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)Oc1ncccc1C(=O)O
• InChI: InChI=1S/C12H8FNO3/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: SDZUYDOXBXHDCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-fluorophenoxy)pyridine-3-carboxylic acid
• Synonyms: 2-(4-Fluorophenoxy)nicotinic acid; 2-(4-Fluorophenoxy)pyridine-3-carboxylic acid; 2-(4-Fluorophenoxy)nicotinic acid 97%; 2-(4-fluorophenoxy)nicotinic acid; 2-(4-氟苯氧基)烟酸

Database IDs

• CAS Number: 54629-13-9
• MDL Number: MFCD00833409
• PubChem SID: 162080784
• PubChem CID: 605123

CALCULATED PROPERTIES

• Acid pKa: 4.4189277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5363991
• LogD (pH = 7.4): -0.22278178
• Log P: 2.650603
• Molar Refractivity: 57.928 cm^3
• Polarizability: 21.82964 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185°C; 187-189°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: 97%; 97+%