2-[3-(trifluoromethyl)phenoxy]acetyl chloride

• ChemBase ID: 56306
• Molecular Formular: C9H6ClF3O2
• Molecular Mass: 238.5909496
• Monoisotopic Mass: 238.00084177
• SMILES: C(c1cc(OCC(=O)Cl)ccc1)(F)(F)F
• Canonical SMILES: ClC(=O)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3O2/c10-8(14)5-15-7-3-1-2-6(4-7)9(11,12)13/h1-4H,5H2
• InChIKey: UWWXHNTUPXGBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]acetyl chloride
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxy]acetyl chloride
• Synonyms: [3-(Trifluoromethyl)phenoxy]acetyl chloride

Database IDs

• MDL Number: MFCD12197770
• PubChem SID: 162061069
• PubChem CID: 13140641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.704736
• LogD (pH = 7.4): 2.704736
• Log P: 2.704736
• Molar Refractivity: 48.438 cm^3
• Polarizability: 18.03321 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