5-chloro-2-[(3-chlorophenyl)methoxy]benzoyl chloride

• ChemBase ID: 56955
• Molecular Formular: C14H9Cl3O2
• Molecular Mass: 315.57906
• Monoisotopic Mass: 313.96681257
• SMILES: c1(cc(c(cc1)OCc1cc(ccc1)Cl)C(=O)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Cl)OCc1cccc(c1)Cl
• InChI: InChI=1S/C14H9Cl3O2/c15-10-3-1-2-9(6-10)8-19-13-5-4-11(16)7-12(13)14(17)18/h1-7H,8H2
• InChIKey: XDHCXAFMMTYTJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(3-chlorophenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 5-chloro-2-[(3-chlorophenyl)methoxy]benzoyl chloride
• Synonyms: 5-Chloro-2-[(3-chlorobenzyl)oxy]benzoyl chloride

Database IDs

• MDL Number: MFCD12198004
• PubChem SID: 162061718
• PubChem CID: 46779752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.9390497
• LogD (pH = 7.4): 4.9390497
• Log P: 4.9390497
• Molar Refractivity: 77.8581 cm^3
• Polarizability: 29.973255 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