methyl 2-(2,4-difluorophenoxymethyl)benzoate

• ChemBase ID: 28383
• Molecular Formular: C15H12F2O3
• Molecular Mass: 278.2507864
• Monoisotopic Mass: 278.07545068
• SMILES: C(=O)(c1c(COc2c(cc(cc2)F)F)cccc1)OC
• Canonical SMILES: COC(=O)c1ccccc1COc1ccc(cc1F)F
• InChI: InChI=1S/C15H12F2O3/c1-19-15(18)12-5-3-2-4-10(12)9-20-14-7-6-11(16)8-13(14)17/h2-8H,9H2,1H3
• InChIKey: YCRZYTQLKHDKCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4-difluorophenoxymethyl)benzoate
• IUPAC Traditional name: methyl 2-(2,4-difluorophenoxymethyl)benzoate
• Synonyms: Methyl 2-[(2,4-difluorophenoxy)methyl]benzoate

Database IDs

• MDL Number: MFCD04969147
• PubChem SID: 160991690
• PubChem CID: 7017466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8289285
• LogD (pH = 7.4): 3.8289285
• Log P: 3.8289285
• Molar Refractivity: 69.5919 cm^3
• Polarizability: 26.25976 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