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

• ChemBase ID: 311500
• Molecular Formular: C12H9NO4
• Molecular Mass: 231.20416
• Monoisotopic Mass: 231.05315777
• SMILES: [N+](=O)(c1c(c2oc(cc2)C=O)ccc(c1)C)[O-]
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C12H9NO4/c1-8-2-4-10(11(6-8)13(15)16)12-5-3-9(7-14)17-12/h2-7H,1H3
• InChIKey: UAAULAKHYRANRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 425645-31-4
• MDL Number: MFCD02221168

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: 61.4083 cm^3
• Polarizability: 23.686333 Å^3
• Polar Surface Area: 73.35 Å^2