2-oxo-2-[3-(trifluoromethyl)phenyl]acetaldehyde

• ChemBase ID: 29752
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(=O)(C=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=CC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5F3O2/c10-9(11,12)7-3-1-2-6(4-7)8(14)5-13/h1-5H
• InChIKey: KSLRFRNLMJHNLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[3-(trifluoromethyl)phenyl]acetaldehyde
• IUPAC Traditional name: 2-oxo-2-[3-(trifluoromethyl)phenyl]acetaldehyde
• Synonyms: 3-(Trifluoromethyl)phenylglyoxal

Database IDs

• CAS Number: 38923-38-5
• MDL Number: MFCD10699121
• PubChem SID: 160993059
• PubChem CID: 2783284

CALCULATED PROPERTIES

• Acid pKa: 14.185219
• 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: 15.4472 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%