4-[(3-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride

• ChemBase ID: 56926
• Molecular Formular: C16H14Cl2O3
• Molecular Mass: 325.18656
• Monoisotopic Mass: 324.03199967
• SMILES: c1cc(cc(c1OCc1cc(ccc1)Cl)OCC)C(=O)Cl
• Canonical SMILES: CCOc1cc(ccc1OCc1cccc(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C16H14Cl2O3/c1-2-20-15-9-12(16(18)19)6-7-14(15)21-10-11-4-3-5-13(17)8-11/h3-9H,2,10H2,1H3
• InChIKey: SGMLBWAOGNJIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
• IUPAC Traditional name: 4-[(3-chlorophenyl)methoxy]-3-ethoxybenzoyl chloride
• Synonyms: 4-[(3-Chlorobenzyl)oxy]-3-ethoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197977
• PubChem SID: 162061689
• PubChem CID: 46779726

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5341415
• LogD (pH = 7.4): 4.5341415
• Log P: 4.5341415
• Molar Refractivity: 84.2651 cm^3
• Polarizability: 32.434868 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