3-ethoxy-4-[(2-fluorophenyl)methoxy]benzoyl chloride

• ChemBase ID: 56944
• Molecular Formular: C16H14ClFO3
• Molecular Mass: 308.7319632
• Monoisotopic Mass: 308.06155021
• SMILES: c1cc(cc(c1OCc1ccccc1F)OCC)C(=O)Cl
• Canonical SMILES: CCOc1cc(ccc1OCc1ccccc1F)C(=O)Cl
• InChI: InChI=1S/C16H14ClFO3/c1-2-20-15-9-11(16(17)19)7-8-14(15)21-10-12-5-3-4-6-13(12)18/h3-9H,2,10H2,1H3
• InChIKey: KHNYUFIGSIKARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(2-fluorophenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 3-ethoxy-4-[(2-fluorophenyl)methoxy]benzoyl chloride
• Synonyms: 3-Ethoxy-4-[(2-fluorobenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197994
• PubChem SID: 162061707
• PubChem CID: 46779743

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0727987
• LogD (pH = 7.4): 4.0727987
• Log P: 4.0727987
• Molar Refractivity: 79.6767 cm^3
• Polarizability: 30.246336 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false