methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

• ChemBase ID: 9473
• Molecular Formular: C8H3F13O2
• Molecular Mass: 378.0874616
• Monoisotopic Mass: 377.9925462
• SMILES: O=C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OC
• Canonical SMILES: COC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3
• InChIKey: JHROQORAJUWVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• IUPAC Traditional name: methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• Synonyms: Methyl perfluoroheptanoate; Methyl perfluoroheptanoate 98%

Database IDs

• CAS Number: 14312-89-1
• MDL Number: MFCD00153212
• PubChem SID: 160972780
• PubChem CID: 526471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5580907
• LogD (pH = 7.4): 4.5580907
• Log P: 4.5580907
• Molar Refractivity: 41.763 cm^3
• Polarizability: 16.535454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-139°C
• Refractive Index: 1.3022

Safety Information

• Storage Warning: Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%