2-[4-(trifluoromethoxy)phenoxy]acetyl chloride

• ChemBase ID: 97852
• Molecular Formular: C9H6ClF3O3
• Molecular Mass: 254.5903496
• Monoisotopic Mass: 253.99575639
• SMILES: O(c1ccc(cc1)OCC(=O)Cl)C(F)(F)F
• Canonical SMILES: ClC(=O)COc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H6ClF3O3/c10-8(14)5-15-6-1-3-7(4-2-6)16-9(11,12)13/h1-4H,5H2
• InChIKey: UCKXXLDQAUINGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethoxy)phenoxy]acetyl chloride
• IUPAC Traditional name: 2-[4-(trifluoromethoxy)phenoxy]acetyl chloride
• Synonyms: 4-(Trifluoromethoxy)phenoxyacetyl chloride

Database IDs

• MDL Number: MFCD02091505
• PubChem SID: 162084380
• PubChem CID: 2777308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2579992
• LogD (pH = 7.4): 3.2579992
• Log P: 3.2579992
• Molar Refractivity: 45.5346 cm^3
• Polarizability: 18.835394 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant