4-methyl-2-nitrobenzaldehyde

• ChemBase ID: 806791
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: c1(c(cc(cc1)C)[N+](=O)[O-])C=O
• Canonical SMILES: O=Cc1ccc(cc1[N+](=O)[O-])C
• InChI: InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)8(4-6)9(11)12/h2-5H,1H3
• InChIKey: FDYADQPZUDULNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-methyl-2-nitrobenzaldehyde
• Synonyms: 4-METHYL-2-NITROBENZALDEHYDE

Database IDs

• CAS Number: 20357-22-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1391537
• LogD (pH = 7.4): 2.1391537
• Log P: 2.1391537
• Molar Refractivity: 44.0037 cm^3
• Polarizability: 15.894913 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%