4-{[3-(trifluoromethyl)phenyl]methoxy}benzoyl chloride

• ChemBase ID: 56983
• Molecular Formular: C15H10ClF3O2
• Molecular Mass: 314.6869096
• Monoisotopic Mass: 314.0321419
• SMILES: c1cc(ccc1OCc1cccc(c1)C(F)(F)F)C(=O)Cl
• Canonical SMILES: ClC(=O)c1ccc(cc1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10ClF3O2/c16-14(20)11-4-6-13(7-5-11)21-9-10-2-1-3-12(8-10)15(17,18)19/h1-8H,9H2
• InChIKey: ZNLHSZYAMXBJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]methoxy}benzoyl chloride
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]methoxy}benzoyl chloride
• Synonyms: 4-{[3-(Trifluoromethyl)benzyl]oxy}benzoyl chloride

Database IDs

• MDL Number: MFCD12198030
• PubChem SID: 162061746
• PubChem CID: 46779778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6088085
• LogD (pH = 7.4): 4.6088085
• Log P: 4.6088085
• Molar Refractivity: 74.2222 cm^3
• Polarizability: 27.328363 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false