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

• ChemBase ID: 11906
• Molecular Formular: C3H3Cl2F3O2
• Molecular Mass: 198.9559296
• Monoisotopic Mass: 197.94621936
• SMILES: C(C(=O)C(Cl)Cl)(F)(F)F.O
• Canonical SMILES: ClC(C(=O)C(F)(F)F)Cl.O
• InChI: InChI=1S/C3HCl2F3O.H2O/c4-2(5)1(9)3(6,7)8;/h2H;1H2
• InChIKey: MLEKWOQVHQYTNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1049731-87-4; 126266-75-9
• MDL Number: MFCD04038304
• PubChem SID: 160975213
• PubChem CID: 2779019

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

Physical Property

• Boiling Point: 103°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%