2-[(4-methylphenyl)methoxy]benzoyl chloride

• ChemBase ID: 56903
• Molecular Formular: C15H13ClO2
• Molecular Mass: 260.71552
• Monoisotopic Mass: 260.06040734
• SMILES: c1cc(c(cc1)OCc1ccc(cc1)C)C(=O)Cl
• Canonical SMILES: Cc1ccc(cc1)COc1ccccc1C(=O)Cl
• InChI: InChI=1S/C15H13ClO2/c1-11-6-8-12(9-7-11)10-18-14-5-3-2-4-13(14)15(16)17/h2-9H,10H2,1H3
• InChIKey: OIWSFCXGWJZNMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 2-[(4-methylphenyl)methoxy]benzoyl chloride
• Synonyms: 2-[(4-Methylbenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12197954
• PubChem SID: 162061666
• PubChem CID: 46779704

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2443814
• LogD (pH = 7.4): 4.2443814
• Log P: 4.2443814
• Molar Refractivity: 73.2897 cm^3
• Polarizability: 27.941542 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false