methyl 4-(pyridin-2-yloxy)benzoate

• ChemBase ID: 92819
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: n1c(cccc1)Oc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1ccccn1
• InChI: InChI=1S/C13H11NO3/c1-16-13(15)10-5-7-11(8-6-10)17-12-4-2-3-9-14-12/h2-9H,1H3
• InChIKey: MTZVYWMZXMQCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(pyridin-2-yloxy)benzoate
• IUPAC Traditional name: methyl 4-(pyridin-2-yloxy)benzoate
• Synonyms: methyl 4-(pyridin-2-yloxy)benzoate; Methyl 4-(pyridin-2-yloxy)benzoate 97%

Database IDs

• CAS Number: 153653-00-0
• MDL Number: MFCD08435901
• PubChem SID: 162079517
• PubChem CID: 9991408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8536785
• LogD (pH = 7.4): 2.8537936
• Log P: 2.853795
• Molar Refractivity: 62.4807 cm^3
• Polarizability: 24.1799 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67.5-68°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%