methyl 3-phenoxybenzoate

• ChemBase ID: 86173
• Molecular Formular: C14H12O3
• Molecular Mass: 228.24328
• Monoisotopic Mass: 228.07864424
• SMILES: O=C(c1cccc(c1)Oc1ccccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C14H12O3/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-10H,1H3
• InChIKey: GWNMDCSPTJONPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-phenoxybenzoate
• IUPAC Traditional name: methyl 3-phenoxybenzoate
• Synonyms: Methyl 3-phenoxybenzoate

Database IDs

• CAS Number: 50789-43-0
• MDL Number: MFCD00017192
• PubChem SID: 162073289
• PubChem CID: 198261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.47701
• LogD (pH = 7.4): 3.47701
• Log P: 3.47701
• Molar Refractivity: 64.3241 cm^3
• Polarizability: 25.072397 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant