(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonic acid

• ChemBase ID: 98137
• Molecular Formular: C8H6F13O3P
• Molecular Mass: 428.0844426
• Monoisotopic Mass: 427.98469754
• SMILES: P(=O)(CCC(F)(F)C(F)(F)C(C(F)(F)C(F)(F)C(F)(F)F)(F)F)(O)O
• Canonical SMILES: OP(=O)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C8H6F13O3P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
• InChIKey: DEXIXSRZQUFPIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphonic acid
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
• Synonyms: 1H,1H,2H,2H-Perfluorooctanephosphonic acid; (3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooct-1-yl)phosphonic acid; (1H,1H,2H,2H-Tridecafluorooct-1-yl)phosphonic acid

Database IDs

• CAS Number: 252237-40-4
• MDL Number: MFCD18910708
• PubChem SID: 162084598
• PubChem CID: 53756597

CALCULATED PROPERTIES

• Acid pKa: 1.806872
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4340818
• LogD (pH = 7.4): 1.3652436
• Log P: 3.7232456
• Molar Refractivity: 50.5437 cm^3
• Polarizability: 19.990759 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-173 °C; 168-173°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C8H6F13O3P

DETAILS

Sigma Aldrich - 737461

Packaging
1, 5 g in glass bottle