3,3-dichloro-1,1,1-trifluoropropan-2-one trihydrate

• ChemBase ID: 11905
• Molecular Formular: C3H7Cl2F3O4
• Molecular Mass: 234.9864896
• Monoisotopic Mass: 233.96734872
• SMILES: C(C(=O)C(Cl)Cl)(F)(F)F.O.O.O
• Canonical SMILES: ClC(C(=O)C(F)(F)F)Cl.O.O.O
• InChI: InChI=1S/C3HCl2F3O.3H2O/c4-2(5)1(9)3(6,7)8;;;/h2H;3*1H2
• InChIKey: LCQAKKCZHXCPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichloro-1,1,1-trifluoropropan-2-one trihydrate
• IUPAC Traditional name: 3,3-dichloro-1,1,1-trifluoropropan-2-one trihydrate
• Synonyms: 3,3-Dichloro-1,1,1-trifluoroacetone trihydrate

Database IDs

• CAS Number: 126266-75-9
• MDL Number: MFCD04038282
• PubChem SID: 160975212
• PubChem CID: 22644143

CALCULATED PROPERTIES

• Acid pKa: 8.003408
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5187767
• LogD (pH = 7.4): 2.4235299
• Log P: 2.5201368
• Molar Refractivity: 27.1808 cm^3
• Polarizability: 10.184989 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%