tridecafluoroheptanoic acid

• ChemBase ID: 8361
• Molecular Formular: C7HF13O2
• Molecular Mass: 364.0608816
• Monoisotopic Mass: 363.97689613
• SMILES: C(C(C(C(F)(C(C(C(=O)O)(F)F)(F)F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C7HF13O2/c8-2(9,1(21)22)3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)20/h(H,21,22)
• InChIKey: ZWBAMYVPMDSJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecafluoroheptanoic acid
• IUPAC Traditional name: perfluoroheptanoic acid
• Synonyms: Perfluoroheptanoic acid; Perfluoroheptanoic acid; Perfluoroheptanoic acid; Tridecafluoroheptanoic acid; Perfluoroenanthic acid; Perfluoroheptanoic acid 98%; n-Tridecafluoroheptanoic acid; 全氟庚酸; 十三氟庚酸; 全氟庚酸

Database IDs

• CAS Number: 375-85-9
• EC Number: 206-798-9
• MDL Number: MFCD00039604
• Beilstein Number: 1808210
• PubChem SID: 24861023; 160971668
• PubChem CID: 67818

CALCULATED PROPERTIES

• Acid pKa: -2.2892892
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8827528
• LogD (pH = 7.4): 0.8827292
• Log P: 4.4121966
• Molar Refractivity: 36.9939 cm^3
• Polarizability: 14.798742 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30°C; 31-36°C(lit)
• Boiling Point: 175 °C/742 mmHg(lit.); 175°C; 175°C/742mm; 89°C/30mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.792; 1.792 g/mL at 25 °C(lit.)
• Refractive Index: 1.3 00; 1.3006; 1.3040; n20/D 1.306(lit.)

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Harmful
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 22-34; 34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: CF3(CF2)5CO2H

DETAILS

Sigma Aldrich - 342041

Packaging
5, 25 g in glass bottle