3-(pentafluorophenyl)propanoyl chloride

• ChemBase ID: 98615
• Molecular Formular: C9H4ClF5O
• Molecular Mass: 258.572476
• Monoisotopic Mass: 257.98708353
• SMILES: O=C(CCc1c(c(c(c(c1F)F)F)F)F)Cl
• Canonical SMILES: ClC(=O)CCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H4ClF5O/c10-4(16)2-1-3-5(11)7(13)9(15)8(14)6(3)12/h1-2H2
• InChIKey: ZREZSROHRNKDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluorophenyl)propanoyl chloride
• IUPAC Traditional name: 3-(pentafluorophenyl)propanoyl chloride
• Synonyms: 3-(Pentafluorophenyl)propionyl chloride; 3-(Perfluorophenyl)propanoyl chloride

Database IDs

• CAS Number: 2063-40-3
• PubChem SID: 162085011
• PubChem CID: 45075657

CALCULATED PROPERTIES

• Acid pKa: 18.413706
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.302402
• LogD (pH = 7.4): 3.302402
• Log P: 3.302402
• Molar Refractivity: 46.9071 cm^3
• Polarizability: 17.039824 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant