2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol

• ChemBase ID: 8101
• Molecular Formular: C7H3F13O
• Molecular Mass: 350.0773616
• Monoisotopic Mass: 349.99763158
• SMILES: C(C(C(C(F)(C(C(CO)(F)F)(F)F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7H3F13O/c8-2(9,1-21)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h21H,1H2
• InChIKey: STLNAVFVCIRZLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptan-1-ol
• Synonyms: 2,2,3,3,4,4,5,5,6,6,7,7,7-Tridecafluoroheptan-1-ol; 1H,1H-Perfluoroheptan-1-ol 97%; 1H,1H-Perfluoro-1-heptanol

Database IDs

• CAS Number: 375-82-6
• MDL Number: MFCD00042433
• PubChem SID: 160971408
• PubChem CID: 550386

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9397328
• LogD (pH = 7.4): 3.9397302
• Log P: 3.9397328
• Molar Refractivity: 37.0514 cm^3
• Polarizability: 14.582034 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 147°C
• Flash Point: none°C

Safety Information

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

Product Information

• Purity: 97%