methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

• ChemBase ID: 97502
• Molecular Formular: C8H3ClF12O2
• Molecular Mass: 394.5420584
• Monoisotopic Mass: 393.96299566
• SMILES: FC(C(C(C(C(C(C(=O)OC)(F)F)(F)F)(F)F)(F)F)(F)F)(F)Cl
• Canonical SMILES: COC(=O)C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3ClF12O2/c1-23-2(22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(9,20)21/h1H3
• InChIKey: LFJYRZDDNDXLQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• IUPAC Traditional name: methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
• Synonyms: Methyl 7-chloroperfluoroheptanoate

Database IDs

• MDL Number: MFCD00153750
• PubChem SID: 162084109
• PubChem CID: 2782477

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.764777
• LogD (pH = 7.4): 4.764777
• Log P: 4.764777
• Molar Refractivity: 46.5978 cm^3
• Polarizability: 18.340979 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant