2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl chloride

• ChemBase ID: 8231
• Molecular Formular: C7HClF12O
• Molecular Mass: 364.5160784
• Monoisotopic Mass: 363.95243097
• SMILES: C(C(C(C(C(C(C(=O)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(=O)Cl)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C7HClF12O/c8-1(21)3(11,12)5(15,16)7(19,20)6(17,18)4(13,14)2(9)10/h2H
• InChIKey: SQQWEKUYKNKPOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl chloride
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoyl chloride
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoroheptanoyl chloride; 7H-Perfluoroheptanoyl chloride 98%; 7H-Dodecafluoroheptanoyl chloride

Database IDs

• CAS Number: 41405-35-0
• MDL Number: MFCD00153143
• PubChem SID: 160971538
• PubChem CID: 2776132

CALCULATED PROPERTIES

• Acid pKa: 19.786774
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4567657
• LogD (pH = 7.4): 4.4567657
• Log P: 4.4567657
• Molar Refractivity: 39.9627 cm^3
• Polarizability: 15.922152 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-135°C
• Density: 1.752
• Refractive Index: 1.323

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%