4-[(4-fluorophenyl)methoxy]-3-methoxybenzoyl chloride

• ChemBase ID: 56862
• Molecular Formular: C15H12ClFO3
• Molecular Mass: 294.7053832
• Monoisotopic Mass: 294.04590014
• SMILES: c1cc(cc(c1OCc1ccc(cc1)F)OC)C(=O)Cl
• Canonical SMILES: COc1cc(ccc1OCc1ccc(cc1)F)C(=O)Cl
• InChI: InChI=1S/C15H12ClFO3/c1-19-14-8-11(15(16)18)4-7-13(14)20-9-10-2-5-12(17)6-3-10/h2-8H,9H2,1H3
• InChIKey: UMJSTYFZHZLRKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methoxy]-3-methoxybenzoyl chloride
• IUPAC Traditional name: 4-[(4-fluorophenyl)methoxy]-3-methoxybenzoyl chloride
• Synonyms: 4-[(4-Fluorobenzyl)oxy]-3-methoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197915
• PubChem SID: 162061625
• PubChem CID: 46779667

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7159908
• LogD (pH = 7.4): 3.7159908
• Log P: 3.7159908
• Molar Refractivity: 74.9281 cm^3
• Polarizability: 28.417233 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