5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde

• ChemBase ID: 263171
• Molecular Formular: C10H8F3NO5
• Molecular Mass: 279.1694296
• Monoisotopic Mass: 279.03545702
• SMILES: [N+](=O)(c1cc(c(cc1C=O)OC)OCC(F)(F)F)[O-]
• Canonical SMILES: COc1cc(C=O)c(cc1OCC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C10H8F3NO5/c1-18-8-2-6(4-15)7(14(16)17)3-9(8)19-5-10(11,12)13/h2-4H,5H2,1H3
• InChIKey: NNFNWOPVAUSBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
• IUPAC Traditional name: 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
• Synonyms: 5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD12665354
• PubChem SID: 164319081
• PubChem CID: 43311615

CALCULATED PROPERTIES

• Acid pKa: 19.856281
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.265486
• LogD (pH = 7.4): 2.265486
• Log P: 2.265486
• Molar Refractivity: 58.3432 cm^3
• Polarizability: 20.755821 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 2.376

Product Information

• Purity: 95%