phenyl pyridine-3-carboxylate

• ChemBase ID: 295796
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1ccc(cc1)OC(=O)c1cccnc1
• Canonical SMILES: O=C(c1cccnc1)Oc1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-12(10-5-4-8-13-9-10)15-11-6-2-1-3-7-11/h1-9H
• InChIKey: QEJPOSAIULNDLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl pyridine-3-carboxylate
• IUPAC Traditional name: phenyl pyridine-3-carboxylate
• Synonyms: Nicotinic acid phenyl ester; Phenyl pyridine-3-carboxylate; Phenyl nicotinate; 烟酸苯酯

Database IDs

• CAS Number: 3468-53-9
• EC Number: 222-428-9
• MDL Number: MFCD00023581
• Beilstein Number: 140968
• PubChem SID: 180681327
• PubChem CID: 77018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4150107
• LogD (pH = 7.4): 2.4169836
• Log P: 2.4170089
• Molar Refractivity: 55.704 cm^3
• Polarizability: 21.579878 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74°C
• Boiling Point: 186-188°C/20mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 37/38-41-43
• Safety Statements: 24-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H318-H315-H317-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%