2,2,3,3-tetrafluorobutane-1,4-diol

• ChemBase ID: 8055
• Molecular Formular: C4H6F4O2
• Molecular Mass: 162.0828528
• Monoisotopic Mass: 162.03039231
• SMILES: C(C(CO)(F)F)(CO)(F)F
• Canonical SMILES: OCC(C(CO)(F)F)(F)F
• InChI: InChI=1S/C4H6F4O2/c5-3(6,1-9)4(7,8)2-10/h9-10H,1-2H2
• InChIKey: CDZXJJOGDCLNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluorobutane-1,4-diol
• IUPAC Traditional name: 2,2,3,3-tetrafluorobutane-1,4-diol
• Synonyms: 1,4-Dihydroxy-2,2,3,3-tetrafluorobutane; 2,2,3,3-Tetrafluorobutane-1,4-diol 97%; 2,2,3,3-Tetrafluoro-1,4-butanediol; 2,2,3,3-Tetrafluorobutanediol; NSC 95113; Tetrafluoro-1,4-butanediol; 2,2,3,3-Tetrafluoro-1,4-butanediol; 2,2,3,3-四氟-1,4-丁二醇; 2,2,3,3-四氟-1,4-丁烷二醇

Database IDs

• CAS Number: 425-61-6
• EC Number: 000-000-0
• MDL Number: MFCD00042375
• Beilstein Number: 1745847
• PubChem SID: 160971362; 24880351
• PubChem CID: 136270

CALCULATED PROPERTIES

• Acid pKa: 12.328432
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.19260629
• LogD (pH = 7.4): 0.19260123
• Log P: 0.19260634
• Molar Refractivity: 23.8896 cm^3
• Polarizability: 9.230635 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82 °C(lit.); 80-87°C; 80-87°C; 85-87°C
• Boiling Point: 110-112 °C/13 mmHg(lit.); 110-112°C/13mm; 110-112°C/13mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: HOCH2CF2CF2CH2OH

DETAILS

Sigma Aldrich - 567191

Packaging
5 g in glass bottle
Application
Reactant for:Enzymic synthesis of silicone fluorinated aliphatic polyester amides1