3-methylphenyl 2-phenylacetate

• ChemBase ID: 110671
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: Cc1cc(OC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Oc1cccc(c1)C)Cc1ccccc1
• InChI: InChI=1S/C15H14O2/c1-12-6-5-9-14(10-12)17-15(16)11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
• InChIKey: LSWZGOVODYFNQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylphenyl 2-phenylacetate
• IUPAC Traditional name: 3-methylphenyl 2-phenylacetate
• Synonyms: m-CRESYL PHENYLACETATE

Database IDs

• CAS Number: 122-27-0
• PubChem SID: 162096161
• PubChem CID: 67146

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.928268
• LogD (pH = 7.4): 3.928268
• Log P: 3.928268
• Molar Refractivity: 66.9535 cm^3
• Polarizability: 26.126759 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215897

MP Biomedicals Rare Chemical collection