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

• ChemBase ID: 7694
• Molecular Formular: C7H4F12O
• Molecular Mass: 332.0868984
• Monoisotopic Mass: 332.00705339
• SMILES: OCC(C(C(C(C(C(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
• InChI: InChI=1S/C7H4F12O/c8-2(9)4(12,13)6(16,17)7(18,19)5(14,15)3(10,11)1-20/h2,20H,1H2
• InChIKey: BYKNGMLDSIEFFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptan-1-ol
• Synonyms: 1H,1H,7H-Perfluoroheptan-1-ol 98%; 1H,1H,7H-Perfluoro-1-heptanol; 1H,1H,7H-Dodecafluoro-1-heptanol; 1H,1H,7H-Dodecafluoro-1-heptanol; 1H,1H,7H-十二氟-1-庚醇

Database IDs

• CAS Number: 335-99-9
• EC Number: 206-406-6
• MDL Number: MFCD00039630
• Beilstein Number: 1800110
• PubChem SID: 160971001
• PubChem CID: 67639

CALCULATED PROPERTIES

• Acid pKa: 12.621079
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4509723
• LogD (pH = 7.4): 3.4509697
• Log P: 3.4509723
• Molar Refractivity: 36.1617 cm^3
• Polarizability: 14.404561 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C; -20°C
• Boiling Point: 169-170°C; 169-170°C
• Flash Point: None
• Density: 1.762
• Refractive Index: 1.318; 1.3180

Safety Information

• Storage Warning: Irritant
• RTECS: MJ4500000
• TSCA Listed: false; 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05201256

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC3130

Contains upto 6% H(CF2CF2)nCHOH(CF2CF2)mH where m+n=3; Surface tension 23.8 dynes/cm@20C;