5-methoxy-2-(trifluoromethyl)benzaldehyde

• ChemBase ID: 803091
• Molecular Formular: C9H7F3O2
• Molecular Mass: 204.1458896
• Monoisotopic Mass: 204.03981412
• SMILES: c1(c(ccc(c1)OC)C(F)(F)F)C=O
• Canonical SMILES: O=Cc1cc(OC)ccc1C(F)(F)F
• InChI: InChI=1S/C9H7F3O2/c1-14-7-2-3-8(9(10,11)12)6(4-7)5-13/h2-5H,1H3
• InChIKey: QFKMLBPPJRRDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 5-methoxy-2-(trifluoromethyl)benzaldehyde
• Synonyms: 5-METHOXY-2-(TRIFLUOROMETHYL)BENZALDEHYDE

Database IDs

• CAS Number: 944905-42-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4059253
• LogD (pH = 7.4): 2.4059253
• Log P: 2.4059253
• Molar Refractivity: 45.0789 cm^3
• Polarizability: 16.020838 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%