4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoyl chloride

• ChemBase ID: 56919
• Molecular Formular: C16H13Cl2FO3
• Molecular Mass: 343.1770232
• Monoisotopic Mass: 342.02257786
• SMILES: c1cc(cc(c1OCc1ccc(cc1Cl)F)OCC)C(=O)Cl
• Canonical SMILES: CCOc1cc(ccc1OCc1ccc(cc1Cl)F)C(=O)Cl
• InChI: InChI=1S/C16H13Cl2FO3/c1-2-21-15-7-10(16(18)20)4-6-14(15)22-9-11-3-5-12(19)8-13(11)17/h3-8H,2,9H2,1H3
• InChIKey: KCEPKGAEXPISOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoyl chloride
• IUPAC Traditional name: 4-[(2-chloro-4-fluorophenyl)methoxy]-3-ethoxybenzoyl chloride
• Synonyms: 4-[(2-Chloro-4-fluorobenzyl)oxy]-3-ethoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197970
• PubChem SID: 162061682
• PubChem CID: 46779720

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6768436
• LogD (pH = 7.4): 4.6768436
• Log P: 4.6768436
• Molar Refractivity: 84.4815 cm^3
• Polarizability: 32.183823 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