(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride

• ChemBase ID: 797074
• Molecular Formular: C10H8ClF3O2
• Molecular Mass: 252.6175296
• Monoisotopic Mass: 252.01649184
• SMILES: C(=O)([C@@](C(F)(F)F)(c1ccccc1)OC)Cl
• Canonical SMILES: CO[C@](C(F)(F)F)(c1ccccc1)C(=O)Cl
• InChI: InChI=1S/C10H8ClF3O2/c1-16-9(8(11)15,10(12,13)14)7-5-3-2-4-6-7/h2-6H,1H3/t9-/m1/s1
• InChIKey: PAORVUMOXXAMPL-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• IUPAC Traditional name: (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl chloride
• Synonyms: (S)-3,3,3-Trifluoro-2-Methoxy-2-phenylpropanoyl chloride

Database IDs

• CAS Number: 20445-33-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1033459
• LogD (pH = 7.4): 3.1033459
• Log P: 3.1033459
• Molar Refractivity: 52.7283 cm^3
• Polarizability: 19.83953 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%