(pentafluorophenyl)methyl octanoate

• ChemBase ID: 9593
• Molecular Formular: C15H17F5O2
• Molecular Mass: 324.286296
• Monoisotopic Mass: 324.11487088
• SMILES: c1(c(c(c(c(c1F)F)COC(=O)CCCCCCC)F)F)F
• Canonical SMILES: CCCCCCCC(=O)OCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H17F5O2/c1-2-3-4-5-6-7-10(21)22-8-9-11(16)13(18)15(20)14(19)12(9)17/h2-8H2,1H3
• InChIKey: HGHDCSVNNUJOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pentafluorophenyl)methyl octanoate
• IUPAC Traditional name: (pentafluorophenyl)methyl octanoate
• Synonyms: Pentafluorobenzyl n-octanoate; Pentafluorobenzyl caprylate; Pentafluorobenzyl n-octanoate 97%

Database IDs

• CAS Number: 21635-03-0
• MDL Number: MFCD00052417
• PubChem SID: 160972900
• PubChem CID: 2775937

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2839103
• LogD (pH = 7.4): 5.2839103
• Log P: 5.2839103
• Molar Refractivity: 70.7393 cm^3
• Polarizability: 26.454418 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false