4,4,4-trifluorobutan-1-ol

• ChemBase ID: 8097
• Molecular Formular: C4H7F3O
• Molecular Mass: 128.0929896
• Monoisotopic Mass: 128.0448995
• SMILES: C(O)CCC(F)(F)F
• Canonical SMILES: OCCCC(F)(F)F
• InChI: InChI=1S/C4H7F3O/c5-4(6,7)2-1-3-8/h8H,1-3H2
• InChIKey: VKRFUGHXKNNIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutan-1-ol
• IUPAC Traditional name: 4,4,4-trifluoro-1-butanol
• Synonyms: 4,4,4-Trifluorobutan-1-ol 97%; 4,4,4-Trifluoro-1-butanol; 4,4,4-Trifluoro-1-butanol; 4,4,4-trifluorobutan-1-ol; 4,4,4-三氟-1-丁醇

Database IDs

• CAS Number: 461-18-7
• EC Number: 000-000-0
• MDL Number: MFCD00041483
• Beilstein Number: 1736068
• PubChem SID: 160971404
• PubChem CID: 136307

CALCULATED PROPERTIES

• Acid pKa: 15.958776
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9954835
• LogD (pH = 7.4): 0.9954835
• Log P: 0.9954835
• Molar Refractivity: 22.9182 cm^3
• Polarizability: 8.403183 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-124°C; 122-125°C; 123-125°C
• Flash Point: 52°C; 52°C(125°F)
• Density: 1.193; 1.206
• Refractive Index: 1.3425; 1.343; 1.3430
• Hydrophobicity(logP): 0.232

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 7-26-33-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 97%; 98%