4-nitro-3-(trifluoromethyl)benzaldehyde

• ChemBase ID: 291698
• Molecular Formular: C8H4F3NO3
• Molecular Mass: 219.1174696
• Monoisotopic Mass: 219.01432765
• SMILES: O=Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
• Canonical SMILES: O=Cc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO3/c9-8(10,11)6-3-5(4-13)1-2-7(6)12(14)15/h1-4H
• InChIKey: QLLHNXOKFCMSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-3-(trifluoromethyl)benzaldehyde
• IUPAC Traditional name: 4-nitro-3-(trifluoromethyl)benzaldehyde
• Synonyms: 4-Nitro-3-(trifluoromethyl)benzaldehyde

Database IDs

• CAS Number: 101066-57-3
• MDL Number: MFCD13185770
• PubChem SID: 180677229
• PubChem CID: 54370471

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5035808
• LogD (pH = 7.4): 2.5035808
• Log P: 2.5035808
• Molar Refractivity: 44.9362 cm^3
• Polarizability: 15.622597 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%