4-(4-chlorophenoxy)-3-nitrobenzaldehyde

• ChemBase ID: 40400
• Molecular Formular: C13H8ClNO4
• Molecular Mass: 277.65992
• Monoisotopic Mass: 277.01418542
• SMILES: c1c(ccc(c1[N+](=O)[O-])Oc1ccc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)Cl
• InChI: InChI=1S/C13H8ClNO4/c14-10-2-4-11(5-3-10)19-13-6-1-9(8-16)7-12(13)15(17)18/h1-8H
• InChIKey: OZAXEINOFCSUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(4-chlorophenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(4-Chlorophenoxy)-3-nitrobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD01113126
• PubChem SID: 162045163
• PubChem CID: 2763472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7300642
• LogD (pH = 7.4): 3.7300642
• Log P: 3.7300642
• Molar Refractivity: 71.0123 cm^3
• Polarizability: 26.342133 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%