4-methoxy-2-(trifluoromethoxy)benzoyl chloride

• ChemBase ID: 98968
• Molecular Formular: C9H6ClF3O3
• Molecular Mass: 254.5903496
• Monoisotopic Mass: 253.99575639
• SMILES: O=C(c1c(cc(cc1)OC)OC(F)(F)F)Cl
• Canonical SMILES: COc1ccc(c(c1)OC(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C9H6ClF3O3/c1-15-5-2-3-6(8(10)14)7(4-5)16-9(11,12)13/h2-4H,1H3
• InChIKey: XTRNPLXMVUIGGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(trifluoromethoxy)benzoyl chloride
• IUPAC Traditional name: 4-methoxy-2-(trifluoromethoxy)benzoyl chloride
• Synonyms: 4-Methoxy-2-(trifluoromethoxy)benzoyl chloride

Database IDs

• PubChem SID: 162105205
• PubChem CID: 17750722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4375987
• LogD (pH = 7.4): 3.4375987
• Log P: 3.4375987
• Molar Refractivity: 46.7062 cm^3
• Polarizability: 18.81353 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Store under inert gas