4-hydroxy-3-iodo-5-nitrobenzaldehyde

• ChemBase ID: 311577
• Molecular Formular: C7H4INO4
• Molecular Mass: 293.01543
• Monoisotopic Mass: 292.91850561
• SMILES: c1([N+](=O)[O-])c(c(cc(c1)C=O)I)O
• Canonical SMILES: O=Cc1cc(I)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H4INO4/c8-5-1-4(3-10)2-6(7(5)11)9(12)13/h1-3,11H
• InChIKey: NVMYBVZAFRMSDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-iodo-5-nitrobenzaldehyde
• IUPAC Traditional name: 4-hydroxy-3-iodo-5-nitrobenzaldehyde
• Synonyms: 4-hydroxy-3-iodo-5-nitrobenzaldehyde

Database IDs

• CAS Number: 3861-58-3
• MDL Number: MFCD04227162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58668065
• LogD (pH = 7.4): 0.3083449
• Log P: 2.2511115
• Molar Refractivity: 54.3059 cm^3
• Polarizability: 20.284483 Å^3
• Polar Surface Area: 80.44 Å^2