tetrafluorobutanedioic acid

• ChemBase ID: 9714
• Molecular Formular: C4H2F4O4
• Molecular Mass: 190.0498928
• Monoisotopic Mass: 189.98892142
• SMILES: O=C(O)C(C(C(=O)O)(F)F)(F)F
• Canonical SMILES: OC(=O)C(C(C(=O)O)(F)F)(F)F
• InChI: InChI=1S/C4H2F4O4/c5-3(6,1(9)10)4(7,8)2(11)12/h(H,9,10)(H,11,12)
• InChIKey: YUDUFRYTKFGQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrafluorobutanedioic acid
• IUPAC Traditional name: butanedioic acid, tetrafluoro-
• Synonyms: Tetrafluorosuccinic acid 98%; Tetrafluorosuccinic acid; tetrafluorobutanedioic acid; Perfluorosuccinic acid; Tetrafluorosuccinic acid; 四氟丁二酸;四氟琥珀酸; 四氟丁二酸

Database IDs

• CAS Number: 377-38-8
• EC Number: 206-820-7
• MDL Number: MFCD00042430
• Beilstein Number: 1790197
• PubChem SID: 24864338; 24888865; 160973021
• PubChem CID: 67833

CALCULATED PROPERTIES

• Acid pKa: 1.6370364
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.047201
• LogD (pH = 7.4): -5.704374
• Log P: 1.1375339
• Molar Refractivity: 23.7746 cm^3
• Polarizability: 9.577114 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-118 °C; 115-117°C; 115-118 °C(lit.); 118-121°C; 120 - 121°C; ca 115°C
• Boiling Point: 150°C/15mm; 150°C/15mm
• Density: 1.4; 1.400
• Hydrophobicity(logP): 2.706

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• RTECS: WN0725000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H314-H318; H315-H319-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: HOOCCF2CF2COOH