2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid

• ChemBase ID: 16363
• Molecular Formular: C6HF11O3
• Molecular Mass: 330.0527752
• Monoisotopic Mass: 329.97500431
• SMILES: C(C(F)(F)OC(C(=O)O)(F)C(F)(F)F)(F)(C(F)(F)F)F
• Canonical SMILES: OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6HF11O3/c7-2(1(18)19,4(10,11)12)20-6(16,17)3(8,9)5(13,14)15/h(H,18,19)
• InChIKey: CSEBNABAWMZWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid
• IUPAC Traditional name: 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoic acid
• Synonyms: Undecafluoro-2-methyl-3-oxahexanoic acid; 2-(Heptafluoropropoxy)-2,3,3,3-tetrafluoropropanoic acid; Perfluoro-2-methyl-3-oxahexanoic acid 97%; 2-(Heptafluoropropoxy)-2,3,3,3-tetrafluoropropionic acid; Perfluoro(2-methyl-3-oxahexanoic) acid; 全氟2-甲基-3-氧杂己酸

Database IDs

• CAS Number: 13252-13-6
• EC Number: 236-236-8
• MDL Number: MFCD00236734
• PubChem SID: 160979670
• PubChem CID: 114481

CALCULATED PROPERTIES

• Acid pKa: -0.7727879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4676141
• LogD (pH = 7.4): 0.4668412
• Log P: 3.996299
• Molar Refractivity: 35.1372 cm^3
• Polarizability: 13.714452 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 186-188°C; 60°C/10mm; 60°C/10mm

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%