2,2,3,3,3-pentafluoropropane-1,1-diol

• ChemBase ID: 98335
• Molecular Formular: C3H3F5O2
• Molecular Mass: 166.046736
• Monoisotopic Mass: 166.00532044
• SMILES: OC(C(C(F)(F)F)(F)F)O
• Canonical SMILES: OC(C(C(F)(F)F)(F)F)O
• InChI: InChI=1S/C3H3F5O2/c4-2(5,1(9)10)3(6,7)8/h1,9-10H
• InChIKey: BQAOCAJBGDDVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,3-pentafluoropropane-1,1-diol
• IUPAC Traditional name: 2,2,3,3,3-pentafluoropropane-1,1-diol
• Synonyms: 2,2,3,3,3-Pentafluoropropane-1,1,-diol; Pefluoropropanal hydrate; 2,2,3,3,3-Pentafluoropropanal hydrate; Pentafluoropropionaldehyde hydrate; 1H-Perfluoropropane-1,1-diol; Pentafluoropropanal hydrate; 2,2,3,3,3-Pentafluoro-1,1-propanediol; Pentafluoropropionaldehyde hydrate; 五氟丙醛水合物

Database IDs

• CAS Number: 422-63-9
• EC Number: 207-020-0
• MDL Number: MFCD00792902; MFCD00014395
• Beilstein Number: 1705233
• PubChem SID: 162084779
• PubChem CID: 67913

CALCULATED PROPERTIES

• Acid pKa: 9.42666
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7728866
• LogD (pH = 7.4): 0.7688764
• Log P: 0.77293795
• Molar Refractivity: 19.4093 cm^3
• Polarizability: 7.7134304 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54°C; 53-54°C
• Boiling Point: 93-94°C/760mm
• Refractive Index: 1.325; 1.3250

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: TZ0970000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech. 90%