5-methoxy-2-nitrobenzaldehyde

• ChemBase ID: 66860
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: C(=O)c1c(ccc(c1)OC)[N+](=O)[O-]
• Canonical SMILES: O=Cc1cc(OC)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H7NO4/c1-13-7-2-3-8(9(11)12)6(4-7)5-10/h2-5H,1H3
• InChIKey: BNTDDWPHSMILHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 20357-24-8
• MDL Number: MFCD00456498
• PubChem SID: 162032596
• PubChem CID: 230371

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: 16.698528 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

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

Product Information

• Purity: 95+%; 98%