3,3,3-trifluoropropanoyl chloride

• ChemBase ID: 15298
• Molecular Formular: C3H2ClF3O
• Molecular Mass: 146.4955896
• Monoisotopic Mass: 145.97462702
• SMILES: C(=O)(CC(F)(F)F)Cl
• Canonical SMILES: ClC(=O)CC(F)(F)F
• InChI: InChI=1S/C3H2ClF3O/c4-2(8)1-3(5,6)7/h1H2
• InChIKey: VOSQLWCTKGQTAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanoyl chloride
• IUPAC Traditional name: 3,3,3-trifluoropropanoyl chloride
• Synonyms: 3,3,3-Trifluoropropionyl chloride; 3,3,3-Trifluoropropionyl chloride; 3,3,3-Trifluoropropanoyl chloride

Database IDs

• CAS Number: 41463-83-6
• MDL Number: MFCD00800953
• PubChem SID: 160978605
• PubChem CID: 2783343

CALCULATED PROPERTIES

• Acid pKa: 13.084698
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3749468
• LogD (pH = 7.4): 1.374946
• Log P: 1.3749468
• Molar Refractivity: 22.0616 cm^3
• Polarizability: 8.219431 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72°C
• Density: 1.422
• Refractive Index: 1.3382

Safety Information

• Storage Warning: Corrosive/Irritant/Lachrymatory/Stench/Moisture Sensitive/Keep Cold; IRRITANT, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 97%; 98%