4-(4-chloro-2-nitrophenoxy)benzaldehyde

• ChemBase ID: 232145
• Molecular Formular: C13H8ClNO4
• Molecular Mass: 277.65992
• Monoisotopic Mass: 277.01418542
• SMILES: c1([N+](=O)[O-])c(Oc2ccc(C=O)cc2)ccc(c1)Cl
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C13H8ClNO4/c14-10-3-6-13(12(7-10)15(17)18)19-11-4-1-9(8-16)2-5-11/h1-8H
• InChIKey: AVGYAFMBCXTPJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-2-nitrophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(4-chloro-2-nitrophenoxy)benzaldehyde
• Synonyms: 4-(4-Chloro-2-nitro-phenoxy)-benzaldehyde

Database IDs

• MDL Number: MFCD00173673
• PubChem SID: 164288055
• PubChem CID: 2063244

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: 26.34725 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.769

Product Information

• Purity: 95%