3,3,3-trifluoropropan-1-ol

• ChemBase ID: 8293
• Molecular Formular: C3H5F3O
• Molecular Mass: 114.0664096
• Monoisotopic Mass: 114.02924944
• SMILES: C(O)CC(F)(F)F
• Canonical SMILES: OCCC(F)(F)F
• InChI: InChI=1S/C3H5F3O/c4-3(5,6)1-2-7/h7H,1-2H2
• InChIKey: HDBGBTNNPRCVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropan-1-ol
• IUPAC Traditional name: 3,3,3-trifluoro-1-propanol
• Synonyms: 3-Hydroxy-1,1,1-trifluoropropane; 2-(Trifluoromethyl)ethan-1-ol; 3,3,3-Trifluoropropan-1-ol 97%; 3,3,3-Trifluoro-1-propanol; 3,3,3-Trifluoropropan-1-ol; 3,3,3-TRIFLUORO-1-PROPANOL; 3,3,3-三氟丙-1-醇

Database IDs

• CAS Number: 2240-88-2
• EC Number: 000-000-0
• MDL Number: MFCD00190649
• Beilstein Number: 1734777
• PubChem SID: 160971600
• PubChem CID: 137512

CALCULATED PROPERTIES

• Molar Refractivity: 18.1632 cm^3
• Polarizability: 6.6954145 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.675578
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.49403936
• LogD (pH = 7.4): 0.49403936
• Log P: 0.49403936

PROPERTIES

Physical Property

• Boiling Point: 100-101°C; 100-101°C
• Flash Point: 37°C(98°F)
• Density: 1.294
• Refractive Index: 1.32; 1.3200
• Hydrophobicity(logP): -0.297

Safety Information

• Storage Warning: FLAMMABLE; Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37
• 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%