5-(2-methyl-4-nitrophenyl)furan-2-carbaldehyde

• ChemBase ID: 34820
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: [N+](=O)(c1cc(c(c2oc(cc2)C=O)cc1)C)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO4/c1-8-6-9(13(15)16)2-4-11(8)12-5-3-10(7-14)17-12/h2-7H,1H3
• InChIKey: FBOFZGVRTYRGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-4-nitrophenyl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2-methyl-4-nitrophenyl)furan-2-carbaldehyde
• Synonyms: 5-(2-Methyl-4-nitrophenyl)-2-furaldehyde

Database IDs

• CAS Number: 329222-70-0
• MDL Number: MFCD01145116
• PubChem SID: 160998127
• PubChem CID: 615711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7666268
• LogD (pH = 7.4): 2.7666268
• Log P: 2.7666268
• Molar Refractivity: 62.4125 cm^3
• Polarizability: 23.679348 Å^3
• Polar Surface Area: 76.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false