2-methyl-4-(trifluoromethoxy)benzaldehyde

• ChemBase ID: 93831
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: O=Cc1c(cc(cc1)OC(F)(F)F)C
• Canonical SMILES: O=Cc1ccc(cc1C)OC(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-6-4-8(14-9(10,11)12)3-2-7(6)5-13/h2-5H,1H3
• InChIKey: JTPTUKVDAYQHMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(trifluoromethoxy)benzaldehyde
• IUPAC Traditional name: 2-methyl-4-(trifluoromethoxy)benzaldehyde
• Synonyms: 2-Formyl-5-(trifluoromethoxy)toluene; 2-Methyl-4-(trifluoromethoxy)benzaldehyde 98%

Database IDs

• MDL Number: MFCD07368717
• PubChem SID: 162080496
• PubChem CID: 2783304

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: 15.97062 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Keep Cold/Store under Argon