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

• ChemBase ID: 101669
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(c1c(C(=O)C=O)cccc1)(F)(F)F
• Canonical SMILES: O=CC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C9H5F3O2/c10-9(11,12)7-4-2-1-3-6(7)8(14)5-13/h1-5H
• InChIKey: HBOSPPHIPGYHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[2-(trifluoromethyl)phenyl]acetaldehyde
• IUPAC Traditional name: 2-oxo-2-[2-(trifluoromethyl)phenyl]acetaldehyde
• Synonyms: 2-(Trifluoromethyl)phenylglyoxal hydrate; 2-(Trifluoromethyl)phenylglyoxal hydrate; 2-(三氟甲基)苯甲酰基酮 水合物

Database IDs

• CAS Number: 745783-91-9
• MDL Number: MFCD08533288; MFCD05664102
• PubChem SID: 162086819
• PubChem CID: 2783282

CALCULATED PROPERTIES

• Acid pKa: 13.790518
• 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: 15.448225 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-43°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%, dry wt. basis