3-amino-2-nitrobenzaldehyde

• ChemBase ID: 292948
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: Nc1cccc(C=O)c1[N+](=O)[O-]
• Canonical SMILES: O=Cc1cccc(c1[N+](=O)[O-])N
• InChI: InChI=1S/C7H6N2O3/c8-6-3-1-2-5(4-10)7(6)9(11)12/h1-4H,8H2
• InChIKey: MYJSHORNYHNRIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-nitrobenzaldehyde
• IUPAC Traditional name: 3-amino-2-nitrobenzaldehyde
• Synonyms: 3-Amino-2-nitrobenzaldehyde

Database IDs

• CAS Number: 1261498-24-1
• PubChem SID: 180678479
• PubChem CID: 70700944

CALCULATED PROPERTIES

• Acid pKa: 14.555319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4468058
• LogD (pH = 7.4): 1.4468064
• Log P: 1.4468064
• Molar Refractivity: 43.6629 cm^3
• Polarizability: 15.312605 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%