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

• ChemBase ID: 101661
• Molecular Formular: C9H5F3O2
• Molecular Mass: 202.1300096
• Monoisotopic Mass: 202.02416406
• SMILES: C(c1ccc(C(=O)C=O)cc1)(F)(F)F
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H5F3O2/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-5H
• InChIKey: BGOMXTCPIUNFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde
• IUPAC Traditional name: 2-oxo-2-[4-(trifluoromethyl)phenyl]acetaldehyde
• Synonyms: 4-(Trifluoromethyl)phenylglyoxal hydrate; 4-(Trifluoromethyl)phenylglyoxal hydrate; 4-三氟甲基苯甲酰甲醛

Database IDs

• CAS Number: 1736-56-7
• MDL Number: MFCD05664098; MFCD08533289
• Beilstein Number: 2261131
• PubChem SID: 162088537
• PubChem CID: 2783286

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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