4-amino-3-nitrobenzaldehyde

• ChemBase ID: 246242
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: [N+](=O)(c1c(ccc(c1)C=O)N)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])N
• InChI: InChI=1S/C7H6N2O3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H,8H2
• InChIKey: IIOCECYTBZBBAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-amino-3-nitrobenzaldehyde
• Synonyms: 4-amino-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD17170817
• PubChem SID: 164302152
• PubChem CID: 13237703

CALCULATED PROPERTIES

• Acid pKa: 15.103307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4468064
• LogD (pH = 7.4): 1.4468064
• Log P: 1.4468064
• Molar Refractivity: 44.6671 cm^3
• Polarizability: 15.3084955 Å^3
• Polar Surface Area: 88.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 1.433

Product Information

• Purity: 95%