2,2-difluoroethan-1-ol

• ChemBase ID: 9125
• Molecular Formular: C2H4F2O
• Molecular Mass: 82.0493664
• Monoisotopic Mass: 82.02302119
• SMILES: FC(F)CO
• Canonical SMILES: OCC(F)F
• InChI: InChI=1S/C2H4F2O/c3-2(4)1-5/h2,5H,1H2
• InChIKey: VOGSDFLJZPNWHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroethan-1-ol
• IUPAC Traditional name: 2,2-difluoroethanol
• Synonyms: 2,2-difluoroethan-1-ol; 2,2-Difluoroethanol; 1,1-Difluoro-2-hydroxyethane; 2,2-Difluoroethan-1-ol 97%; 2,2-Difluoroethanol; 2,2-二氟乙醇

Database IDs

• CAS Number: 359-13-7
• EC Number: 000-000-0
• MDL Number: MFCD00042248
• Beilstein Number: 1731617
• PubChem SID: 160972432
• PubChem CID: 136187

CALCULATED PROPERTIES

• Acid pKa: 13.051035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.052241337
• LogD (pH = 7.4): -0.052242294
• Log P: -0.052241325
• Molar Refractivity: 12.8217 cm^3
• Polarizability: 4.9246554 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -28 - -26°C; -28°C; -28°C
• Boiling Point: 95-96°C; 95-96°C
• Flash Point: 3°C; 3°C(37°F)
• Density: 1.296
• Refractive Index: 1.3335; 1.338
• Hydrophobicity(logP): -0.189

Safety Information

• Storage Warning: Highly Flammable/Harmful/Irritant; TOXIC, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1987
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11-36/37/38
• Safety Statements: 7-26-33-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 97%

DETAILS

Apollo Scientific Ltd - PC2805

Can generate monofluoro acyl anion equivalent: Synlett, 503 (1994)

REFERENCES

• Precursor of a monofluoro acyl anion equivalent; compare 2,2,2-Trifluoroethanol, A10788: Synlett, 503 (1994).