2-chloro-2,2-difluoroacetaldehyde hydrate

• ChemBase ID: 111713
• Molecular Formular: C2H3ClF2O2
• Molecular Mass: 132.4938264
• Monoisotopic Mass: 131.97896346
• SMILES: O.FC(F)(Cl)C=O
• Canonical SMILES: O=CC(Cl)(F)F.O
• InChI: InChI=1S/C2HClF2O.H2O/c3-2(4,5)1-6;/h1H;1H2
• InChIKey: IXBXGDDHRMKTGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,2-difluoroacetaldehyde hydrate
• IUPAC Traditional name: chlorodifluoroacetaldehyde hydrate
• Synonyms: DIFLUOROCHLOROACETALDEHYDE HYDRATE

Database IDs

• CAS Number: 63034-47-9
• PubChem SID: 162096710
• PubChem CID: 25021540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.95705324
• LogD (pH = 7.4): 0.95705324
• Log P: 0.95705324
• Molar Refractivity: 17.5633 cm^3
• Polarizability: 6.4410787 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220515

MP Biomedicals Rare Chemical collection