2,2-difluoroacetyl chloride

• ChemBase ID: 9022
• Molecular Formular: C2HClF2O
• Molecular Mass: 114.4785464
• Monoisotopic Mass: 113.96839877
• SMILES: O=C(C(F)F)Cl
• Canonical SMILES: FC(C(=O)Cl)F
• InChI: InChI=1S/C2HClF2O/c3-1(6)2(4)5/h2H
• InChIKey: KURKJXZWCPWPFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoroacetyl chloride
• IUPAC Traditional name: 2,2-difluoroacetyl chloride
• Synonyms: 2,2-Difluoroacetyl chloride; 2,2-Difluoroacetyl chloride; Difluoroacetyl chloride

Database IDs

• CAS Number: 381-72-6
• MDL Number: MFCD00190230
• PubChem SID: 160972329
• PubChem CID: 2736890

CALCULATED PROPERTIES

• Acid pKa: 13.30222
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7246579
• LogD (pH = 7.4): 0.72465736
• Log P: 0.7246579
• Molar Refractivity: 16.641 cm^3
• Polarizability: 6.453625 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 25°C
• Flash Point: none°C
• Density: >1.1; >1.100

Safety Information

• Storage Warning: Corrosive; KEEP COLD, CORROSIVE
• TSCA Listed: false

DETAILS

Apollo Scientific Ltd - PC9051

Cylinder - CGA 110 connection