10-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane

• ChemBase ID: 15255
• Molecular Formular: C10H4BrF17
• Molecular Mass: 527.0156144
• Monoisotopic Mass: 525.92249187
• SMILES: C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Br
• Canonical SMILES: BrCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H4BrF17/c11-2-1-3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)10(26,27)28/h1-2H2
• InChIKey: TWWJQNJBBMHHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
• IUPAC Traditional name: 10-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane
• Synonyms: 1-Bromo-1H,1H,2H,2H-perfluorodecane; 2-(Perfluorooct-1-yl)ethyl bromide; 1-Bromo-2-(perfluorooct-1-yl)ethane; 10-Bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane; 1-Bromo-1H,1H,2H,2H-heptadecafluorodecane

Database IDs

• CAS Number: 21652-57-3
• MDL Number: MFCD04039296
• PubChem SID: 160978562
• PubChem CID: 2782246

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.151408
• LogD (pH = 7.4): 7.151408
• Log P: 7.151408
• Molar Refractivity: 56.8737 cm^3
• Polarizability: 22.458954 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 23.6-23.9°C
• Boiling Point: 84°C/10mm
• Density: 1.758

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%