3-chloro-2,2,3,3-tetrafluoropropanoyl chloride

• ChemBase ID: 8070
• Molecular Formular: C3Cl2F4O
• Molecular Mass: 198.9311128
• Monoisotopic Mass: 197.92623286
• SMILES: O=C(C(C(Cl)(F)F)(F)F)Cl
• Canonical SMILES: ClC(=O)C(C(Cl)(F)F)(F)F
• InChI: InChI=1S/C3Cl2F4O/c4-1(10)2(6,7)3(5,8)9
• InChIKey: UTCWESKNHLBRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2,3,3-tetrafluoropropanoyl chloride
• IUPAC Traditional name: 3-chloro-2,2,3,3-tetrafluoropropanoyl chloride
• Synonyms: 3-Chlorotetrafluoropropionyl chloride; 3-Chlorotetrafluoropropanoyl chloride

Database IDs

• CAS Number: 24503-62-6
• MDL Number: MFCD00153100
• PubChem SID: 160971377
• PubChem CID: 2782499

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3496418
• LogD (pH = 7.4): 2.3496418
• Log P: 2.3496418
• Molar Refractivity: 27.0152 cm^3
• Polarizability: 10.311026 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49-51°C

Safety Information

• Storage Warning: CORROSIVE; Corrosive/Moisture Sensitive
• TSCA Listed: false

Product Information

• Purity: 97%