2-phenoxypyridine-3-carboxylic acid

• ChemBase ID: 78811
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: O(c1ncccc1C(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)c1cccnc1Oc1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-12(15)10-7-4-8-13-11(10)16-9-5-2-1-3-6-9/h1-8H,(H,14,15)
• InChIKey: CQGAXJGXGLVFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxypyridine-3-carboxylic acid
• IUPAC Traditional name: 2-phenoxypyridine-3-carboxylic acid
• Synonyms: 2-Phenoxynicotinic acid; 2-Phenoxypyridine-3-carboxylic acid; 2-Phenoxynicotinic acid; 2-苯氧基烟酸

Database IDs

• CAS Number: 35620-71-4
• EC Number: 252-647-5
• MDL Number: MFCD00014629
• Beilstein Number: 172906
• PubChem SID: 162043574
• PubChem CID: 123450

CALCULATED PROPERTIES

• Acid pKa: 4.4189153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3936862
• LogD (pH = 7.4): -0.3654931
• Log P: 2.507901
• Molar Refractivity: 57.7116 cm^3
• Polarizability: 22.098133 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-182°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%