4-(2-chlorophenoxy)-3-nitrobenzaldehyde

• ChemBase ID: 40956
• Molecular Formular: C13H8ClNO4
• Molecular Mass: 277.65992
• Monoisotopic Mass: 277.01418542
• SMILES: c1c(Oc2c(Cl)cccc2)c(cc(c1)C=O)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(c(c1)[N+](=O)[O-])Oc1ccccc1Cl
• InChI: InChI=1S/C13H8ClNO4/c14-10-3-1-2-4-12(10)19-13-6-5-9(8-16)7-11(13)15(17)18/h1-8H
• InChIKey: ONZBILNXJCMQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chlorophenoxy)-3-nitrobenzaldehyde
• IUPAC Traditional name: 4-(2-chlorophenoxy)-3-nitrobenzaldehyde
• Synonyms: 4-(2-Chlorophenoxy)-3-nitrobenzenecarbaldehyde; 4-(2-chlorophenoxy)-3-nitrobenzaldehyde

Database IDs

• MDL Number: MFCD00138771
• PubChem SID: 162045719
• PubChem CID: 737642

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: 26.368235 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 84 °C; 81-84°C
• Hydrophobicity(logP): 3.803

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; null%