3-[3-(trifluoromethyl)phenyl]propanal

• ChemBase ID: 179086
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: c1c(cccc1CCC=O)C(F)(F)F
• Canonical SMILES: O=CCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5-7H,2,4H2
• InChIKey: APCCHYPQHODSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]propanal
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]propanal
• Synonyms: 3-(3-(Trifluoromethyl)phenyl)propanal; m-(Trifluoromethyl)hydrocinnamaldehyde; 3-(Trifluoromethyl)benzenepropanal

Database IDs

• CAS Number: 21172-41-8
• MDL Number: MFCD07772918
• PubChem SID: 164234996
• PubChem CID: 11298612

CALCULATED PROPERTIES

• Acid pKa: 17.32626
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.774795
• LogD (pH = 7.4): 2.774795
• Log P: 2.774795
• Molar Refractivity: 47.0149 cm^3
• Polarizability: 17.05876 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Not very stable, new spot on TLC if kept at r.t. o/n.

Product Information

• Purity: 95+%; 98%