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

• ChemBase ID: 56957
• Molecular Formular: C15H12Cl2O2
• Molecular Mass: 295.16058
• Monoisotopic Mass: 294.02143498
• SMILES: c1(cc(c(cc1)OCc1ccc(cc1)C)C(=O)Cl)Cl
• Canonical SMILES: Cc1ccc(cc1)COc1ccc(cc1C(=O)Cl)Cl
• InChI: InChI=1S/C15H12Cl2O2/c1-10-2-4-11(5-3-10)9-19-14-7-6-12(16)8-13(14)15(17)18/h2-8H,9H2,1H3
• InChIKey: VBFOIZFKLYQZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(4-methylphenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 5-chloro-2-[(4-methylphenyl)methoxy]benzoyl chloride
• Synonyms: 5-Chloro-2-[(4-methylbenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12198006
• PubChem SID: 162061720
• PubChem CID: 46779754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8484263
• LogD (pH = 7.4): 4.8484263
• Log P: 4.8484263
• Molar Refractivity: 78.0945 cm^3
• Polarizability: 29.82099 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