1-chloro-1,1,3,3,3-pentafluoropropan-2-one hydrate

• ChemBase ID: 9760
• Molecular Formular: C3H2ClF5O2
• Molecular Mass: 200.491796
• Monoisotopic Mass: 199.96634808
• SMILES: O=C(C(F)(F)F)C(F)(Cl)F.O
• Canonical SMILES: O=C(C(Cl)(F)F)C(F)(F)F.O
• InChI: InChI=1S/C3ClF5O.H2O/c4-2(5,6)1(10)3(7,8)9;/h;1H2
• InChIKey: CMMNKPFHVMVGQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,3,3,3-pentafluoropropan-2-one hydrate
• IUPAC Traditional name: chloropentafluoroacetone hydrate
• Synonyms: Chloropentafluoroacetone monohydrate

Database IDs

• CAS Number: 2036-62-6
• MDL Number: MFCD00150647
• PubChem SID: 160973067
• PubChem CID: 23616285

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5776236
• LogD (pH = 7.4): 2.5776236
• Log P: 2.5776236
• Molar Refractivity: 23.05 cm^3
• Polarizability: 8.44265 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 26.0-26.5°C

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false

Product Information

• Purity: 97%