3-methoxy-2-[(2-methylphenyl)methoxy]benzoyl chloride

• ChemBase ID: 56877
• Molecular Formular: C16H15ClO3
• Molecular Mass: 290.7415
• Monoisotopic Mass: 290.07097202
• SMILES: c1cc(c(c(c1)OC)OCc1ccccc1C)C(=O)Cl
• Canonical SMILES: COc1cccc(c1OCc1ccccc1C)C(=O)Cl
• InChI: InChI=1S/C16H15ClO3/c1-11-6-3-4-7-12(11)10-20-15-13(16(17)18)8-5-9-14(15)19-2/h3-9H,10H2,1-2H3
• InChIKey: PSIWQPJZNFTUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-[(2-methylphenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 3-methoxy-2-[(2-methylphenyl)methoxy]benzoyl chloride
• Synonyms: 3-Methoxy-2-[(2-methylbenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197929
• PubChem SID: 162061640
• PubChem CID: 46779681

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0867105
• LogD (pH = 7.4): 4.0867105
• Log P: 4.0867105
• Molar Refractivity: 79.7529 cm^3
• Polarizability: 30.468466 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