3-ethoxy-4-[(3-methylphenyl)methoxy]benzoyl chloride

• ChemBase ID: 56925
• Molecular Formular: C17H17ClO3
• Molecular Mass: 304.76808
• Monoisotopic Mass: 304.08662208
• SMILES: c1cc(cc(c1OCc1cc(ccc1)C)OCC)C(=O)Cl
• Canonical SMILES: CCOc1cc(ccc1OCc1cccc(c1)C)C(=O)Cl
• InChI: InChI=1S/C17H17ClO3/c1-3-20-16-10-14(17(18)19)7-8-15(16)21-11-13-6-4-5-12(2)9-13/h4-10H,3,11H2,1-2H3
• InChIKey: KMLCXJRBYRXBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-4-[(3-methylphenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 3-ethoxy-4-[(3-methylphenyl)methoxy]benzoyl chloride
• Synonyms: 3-Ethoxy-4-[(3-methylbenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197976
• PubChem SID: 162061688
• PubChem CID: 46779725

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.443518
• LogD (pH = 7.4): 4.443518
• Log P: 4.443518
• Molar Refractivity: 84.5015 cm^3
• Polarizability: 32.30345 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