3-[4-(trifluoromethyl)phenyl]propanal

• ChemBase ID: 97145
• Molecular Formular: C10H9F3O
• Molecular Mass: 202.1730696
• Monoisotopic Mass: 202.06054957
• SMILES: O=CCCc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=CCCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H9F3O/c11-10(12,13)9-5-3-8(4-6-9)2-1-7-14/h3-7H,1-2H2
• InChIKey: RAJLHYZMTYVILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]propanal
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]propanal
• Synonyms: 3-[4-(Trifluoromethyl)phenyl]propionaldehyde; 4-(3-Oxoprop-1-yl)benzotrifluoride; 3-[4-(Trifluoromethyl)phenyl]propanal

Database IDs

• CAS Number: 166947-09-7
• MDL Number: MFCD07772919
• PubChem SID: 162083758
• PubChem CID: 21683807

CALCULATED PROPERTIES

• Acid pKa: 17.412857
• 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

• Flash Point: 96°C

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%