4-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 66916
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)c1c(cc(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(c(c1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C8H7NO4/c1-13-7-3-2-6(5-10)8(4-7)9(11)12/h2-5H,1H3
• InChIKey: KLTDQLIGNSBZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-nitrobenzaldehyde
• IUPAC Traditional name: 4-methoxy-2-nitrobenzaldehyde
• Synonyms: 4-Methoxy-2-nitrobenzaldehyde; 4-Formyl-3-nitroanisole; 2-Formyl-5-methoxynitrobenzene

Database IDs

• CAS Number: 22996-21-0
• MDL Number: MFCD00024254
• PubChem SID: 162032652
• PubChem CID: 357691

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4680611
• LogD (pH = 7.4): 1.4680611
• Log P: 1.4680611
• Molar Refractivity: 45.4257 cm^3
• Polarizability: 16.698584 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 1.944

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%