4-(benzyloxy)-3-ethoxybenzoyl chloride

• ChemBase ID: 56943
• Molecular Formular: C16H15ClO3
• Molecular Mass: 290.7415
• Monoisotopic Mass: 290.07097202
• SMILES: c1cc(cc(c1OCc1ccccc1)OCC)C(=O)Cl
• Canonical SMILES: CCOc1cc(ccc1OCc1ccccc1)C(=O)Cl
• InChI: InChI=1S/C16H15ClO3/c1-2-19-15-10-13(16(17)18)8-9-14(15)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
• InChIKey: CXLYQAHEEZHWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-ethoxybenzoyl chloride
• IUPAC Traditional name: 4-(benzyloxy)-3-ethoxybenzoyl chloride
• Synonyms: 4-(Benzyloxy)-3-ethoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197993
• PubChem SID: 162061706
• PubChem CID: 46779742

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9300969
• LogD (pH = 7.4): 3.9300969
• Log P: 3.9300969
• Molar Refractivity: 79.4603 cm^3
• Polarizability: 30.540844 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