methyl 4-[(2-chlorophenyl)methoxy]benzoate

• ChemBase ID: 60114
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1ccc(c(c1)Cl)COc1ccc(cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)OCc1ccccc1Cl
• InChI: InChI=1S/C15H13ClO3/c1-18-15(17)11-6-8-13(9-7-11)19-10-12-4-2-3-5-14(12)16/h2-9H,10H2,1H3
• InChIKey: MNRSVFXJNTUKMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(2-chlorophenyl)methoxy]benzoate
• IUPAC Traditional name: methyl 4-[(2-chlorophenyl)methoxy]benzoate
• Synonyms: Methyl 4-[(2-chlorobenzyl)oxy]benzoate

Database IDs

• MDL Number: MFCD03885078
• PubChem SID: 162025855
• PubChem CID: 969849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.147569
• LogD (pH = 7.4): 4.147569
• Log P: 4.147569
• Molar Refractivity: 73.9639 cm^3
• Polarizability: 28.727348 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false