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

• ChemBase ID: 57327
• Molecular Formular: C3Cl2F4O
• Molecular Mass: 198.9311128
• Monoisotopic Mass: 197.92623286
• SMILES: C(C(C(=O)Cl)(F)Cl)(F)(F)F
• Canonical SMILES: ClC(=O)C(C(F)(F)F)(Cl)F
• InChI: InChI=1S/C3Cl2F4O/c4-1(10)2(5,6)3(7,8)9
• InChIKey: UNATUTDSNCSLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6066-46-2
• MDL Number: MFCD00155717
• PubChem SID: 162062090
• PubChem CID: 2782498

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5763824
• LogD (pH = 7.4): 2.5763824
• Log P: 2.5763824
• Molar Refractivity: 27.0989 cm^3
• Polarizability: 10.307477 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 47-48.5°C

Safety Information

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