methyl 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoate

• ChemBase ID: 99273
• Molecular Formular: C7H3Cl3F8O2
• Molecular Mass: 377.4437456
• Monoisotopic Mass: 375.90708814
• SMILES: O(C(=O)C(C(C(C(Cl)(F)C(Cl)(F)F)(F)F)(F)Cl)(F)F)C
• Canonical SMILES: COC(=O)C(C(C(C(C(Cl)(F)F)(Cl)F)(F)F)(Cl)F)(F)F
• InChI: InChI=1S/C7H3Cl3F8O2/c1-20-2(19)3(11,12)4(8,13)6(15,16)5(9,14)7(10,17)18/h1H3
• InChIKey: MTPAEVBJFREPLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoate
• IUPAC Traditional name: methyl 3,5,6-trichloro-2,2,3,4,4,5,6,6-octafluorohexanoate
• Synonyms: Methyl 3,5,6-trichlorooctafluorohexanoate; Methyl 3,5,6-trichloroperfluorohexanoate

Database IDs

• CAS Number: 812-90-8
• PubChem SID: 162085555
• PubChem CID: 45933758

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.930989
• LogD (pH = 7.4): 4.930989
• Log P: 4.930989
• Molar Refractivity: 51.7668 cm^3
• Polarizability: 20.164787 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant