5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]benzoyl chloride

• ChemBase ID: 56972
• Molecular Formular: C14H8Cl3FO2
• Molecular Mass: 333.5695232
• Monoisotopic Mass: 331.95739076
• SMILES: c1(cc(c(cc1)OCc1c(cccc1Cl)F)C(=O)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)Cl)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C14H8Cl3FO2/c15-8-4-5-13(9(6-8)14(17)19)20-7-10-11(16)2-1-3-12(10)18/h1-6H,7H2
• InChIKey: PQDSVQWTDQXPLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]benzoyl chloride
• IUPAC Traditional name: 5-chloro-2-[(2-chloro-6-fluorophenyl)methoxy]benzoyl chloride
• Synonyms: 5-Chloro-2-[(2-chloro-6-fluorobenzyl)oxy]-benzoyl chloride

Database IDs

• MDL Number: MFCD12198019
• PubChem SID: 162061735
• PubChem CID: 46779767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0817513
• LogD (pH = 7.4): 5.0817513
• Log P: 5.0817513
• Molar Refractivity: 78.0745 cm^3
• Polarizability: 29.748842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false