2-(benzyloxy)-3-methoxybenzoyl chloride

• ChemBase ID: 56853
• Molecular Formular: C15H13ClO3
• Molecular Mass: 276.71492
• Monoisotopic Mass: 276.05532196
• SMILES: c1cc(c(c(c1)OC)OCc1ccccc1)C(=O)Cl
• Canonical SMILES: COc1cccc(c1OCc1ccccc1)C(=O)Cl
• InChI: InChI=1S/C15H13ClO3/c1-18-13-9-5-8-12(15(16)17)14(13)19-10-11-6-3-2-4-7-11/h2-9H,10H2,1H3
• InChIKey: CRXDUPQUSSFOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-3-methoxybenzoyl chloride
• IUPAC Traditional name: 2-(benzyloxy)-3-methoxybenzoyl chloride
• Synonyms: 2-(Benzyloxy)-3-methoxybenzoyl chloride

Database IDs

• MDL Number: MFCD12197908
• PubChem SID: 162061616
• PubChem CID: 22736875

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.573289
• LogD (pH = 7.4): 3.573289
• Log P: 3.573289
• Molar Refractivity: 74.7117 cm^3
• Polarizability: 28.706152 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