3-methyl-5-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 96928
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O=Cc1cc(cc(c1)OC(F)(F)F)C
• Canonical SMILES: O=Cc1cc(cc(c1)C)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-6-2-7(5-13)4-8(3-6)14-9(10,11)12/h2-5H,1H3
• InChIKey: LAGVGNCAIJDRHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 3-methyl-5-(trifluoromethoxy)benzaldehyde
• Synonyms: 3-Formyl-5-(trifluoromethoxy)toluene; 3-Methyl-5-(trifluoromethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08741401
• PubChem SID: 162083572
• PubChem CID: 26985609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6302812
• LogD (pH = 7.4): 3.6302812
• Log P: 3.6302812
• Molar Refractivity: 40.7535 cm^3
• Polarizability: 15.970385 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon