2-methyl-2-[3-(trifluoromethyl)phenoxy]propanoyl chloride

• ChemBase ID: 56738
• Molecular Formular: C11H10ClF3O2
• Molecular Mass: 266.6441096
• Monoisotopic Mass: 266.0321419
• SMILES: C(c1cc(OC(C(=O)Cl)(C)C)ccc1)(F)(F)F
• Canonical SMILES: ClC(=O)C(Oc1cccc(c1)C(F)(F)F)(C)C
• InChI: InChI=1S/C11H10ClF3O2/c1-10(2,9(12)16)17-8-5-3-4-7(6-8)11(13,14)15/h3-6H,1-2H3
• InChIKey: PSWMKDNDXYXGAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-[3-(trifluoromethyl)phenoxy]propanoyl chloride
• IUPAC Traditional name: 2-methyl-2-[3-(trifluoromethyl)phenoxy]propanoyl chloride
• Synonyms: 2-Methyl-2-[3-(trifluoromethyl)phenoxy]-propanoyl chloride

Database IDs

• MDL Number: MFCD12197855
• PubChem SID: 162061501
• PubChem CID: 21322691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7062662
• LogD (pH = 7.4): 3.7062662
• Log P: 3.7062662
• Molar Refractivity: 57.6452 cm^3
• Polarizability: 21.605837 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