ethyl 3-phenylbenzoate

• ChemBase ID: 74827
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: O(C(=O)c1cc(ccc1)c1ccccc1)CC
• Canonical SMILES: CCOC(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C15H14O2/c1-2-17-15(16)14-10-6-9-13(11-14)12-7-4-3-5-8-12/h3-11H,2H2,1H3
• InChIKey: UWJOIAKPUPVYPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenylbenzoate
• IUPAC Traditional name: ethyl 3-phenylbenzoate
• Synonyms: Ethyl [1,1'-biphenyl]-3-carboxylate

Database IDs

• CAS Number: 6301-56-0
• MDL Number: MFCD00671950
• PubChem SID: 162039745
• PubChem CID: 2773591

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.980756
• LogD (pH = 7.4): 3.980756
• Log P: 3.980756
• Molar Refractivity: 67.9681 cm^3
• Polarizability: 27.603678 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant