2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde hydrate

• ChemBase ID: 15505
• Molecular Formular: C9H7F3O3
• Molecular Mass: 220.1452896
• Monoisotopic Mass: 220.03472874
• SMILES: C(=O)(C=O)c1ccc(cc1)C(F)(F)F.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C(F)(F)F.O
• InChI: InChI=1S/C9H5F3O2.H2O/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13;/h1-5H;1H2
• InChIKey: XFHIKQUDYLBELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde hydrate
• IUPAC Traditional name: 2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde hydrate
• Synonyms: 4-(Trifluoromethyl)phenylglyoxal hydrate

Database IDs

• CAS Number: 1736-56-7; 101906-05-2
• MDL Number: MFCD08705869
• PubChem SID: 160978812
• PubChem CID: 2783285

CALCULATED PROPERTIES

• Acid pKa: 14.280084
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4984126
• LogD (pH = 7.4): 2.4984124
• Log P: 2.4984126
• Molar Refractivity: 43.2908 cm^3
• Polarizability: 15.447067 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-85°C; 87-89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%