methyl 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate

• ChemBase ID: 97497
• Molecular Formular: C10H3ClF16O2
• Molecular Mass: 494.5570712
• Monoisotopic Mass: 493.95660854
• SMILES: O(C)C(=O)C(C(F)(C(C(C(C(F)(F)C(F)(F)C(F)(Cl)F)(F)F)(F)F)(F)F)F)(F)F
• Canonical SMILES: COC(=O)C(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H3ClF16O2/c1-29-2(28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(11,26)27/h1H3
• InChIKey: CKAWNZHEMRKCJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate
• IUPAC Traditional name: methyl 9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoate
• Synonyms: Methyl 9-chloroperfluorononanoate

Database IDs

• MDL Number: MFCD00155672
• PubChem SID: 162084104
• PubChem CID: 2782472

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1660624
• LogD (pH = 7.4): 6.1660624
• Log P: 6.1660624
• Molar Refractivity: 55.9338 cm^3
• Polarizability: 22.150673 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant