2,2-difluorobutanedioic acid

• ChemBase ID: 9388
• Molecular Formular: C4H4F2O4
• Molecular Mass: 154.0689664
• Monoisotopic Mass: 154.00776505
• SMILES: O=C(O)C(CC(=O)O)(F)F
• Canonical SMILES: OC(=O)CC(C(=O)O)(F)F
• InChI: InChI=1S/C4H4F2O4/c5-4(6,3(9)10)1-2(7)8/h1H2,(H,7,8)(H,9,10)
• InChIKey: ZYLFHISLYSHWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluorobutanedioic acid
• IUPAC Traditional name: 2,2-difluorobutanedioic acid
• Synonyms: 2,2-Difluorobutane-1,4-dioic acid; 2,2-Difluorosuccinic acid 97%; 2,2-Difluorosuccinic acid; 2,2-Difluorosuccinic acid; 2,2-二氟丁二酸

Database IDs

• CAS Number: 665-31-6
• EC Number: 211-558-1
• MDL Number: MFCD00040970
• Beilstein Number: 1773355
• PubChem SID: 160972695
• PubChem CID: 69581

CALCULATED PROPERTIES

• Acid pKa: 2.3614516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3419642
• LogD (pH = 7.4): -5.6374116
• Log P: 0.36952543
• Molar Refractivity: 23.6558 cm^3
• Polarizability: 9.388137 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-144°C; 144-145°C
• Flash Point: >110°C(230°F)

Safety Information

• Storage Warning: Corrosive; IRRITANT, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• 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: 94%; 97%