3-(2,2,2-trifluoroethoxy)benzaldehyde

• ChemBase ID: 57623
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1(cccc(c1)OCC(F)(F)F)C=O
• Canonical SMILES: O=Cc1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c10-9(11,12)6-14-8-3-1-2-7(4-8)5-13/h1-5H,6H2
• InChIKey: VXNUKVSIHDRZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2,2-trifluoroethoxy)benzaldehyde
• IUPAC Traditional name: 3-(2,2,2-trifluoroethoxy)benzaldehyde
• Synonyms: 3-(2,2,2-Trifluoroethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD07432793
• PubChem SID: 162062386
• PubChem CID: 4770947

CALCULATED PROPERTIES

• Acid pKa: 19.858767
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4831731
• LogD (pH = 7.4): 2.4831731
• Log P: 2.4831731
• Molar Refractivity: 44.5553 cm^3
• Polarizability: 16.03461 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 31°C
• Hydrophobicity(logP): 3.067

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%