2-(4-chlorophenoxy)-5-nitrobenzaldehyde

• ChemBase ID: 42004
• Molecular Formular: C13H8ClNO4
• Molecular Mass: 277.65992
• Monoisotopic Mass: 277.01418542
• SMILES: c1(ccc(cc1)Oc1c(cc(cc1)[N+](=O)[O-])C=O)Cl
• Canonical SMILES: O=Cc1cc(ccc1Oc1ccc(cc1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C13H8ClNO4/c14-10-1-4-12(5-2-10)19-13-6-3-11(15(17)18)7-9(13)8-16/h1-8H
• InChIKey: FDCAQRFRFKUGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)-5-nitrobenzaldehyde
• IUPAC Traditional name: 2-(4-chlorophenoxy)-5-nitrobenzaldehyde
• Synonyms: 2-(4-Chlorophenoxy)-5-nitrobenzenecarbaldehyde

Database IDs

• MDL Number: MFCD08056655
• PubChem SID: 162046767
• PubChem CID: 8714477

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: 26.341295 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 116 °C; 115-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%