4-(3-nitrophenoxy)benzaldehyde

• ChemBase ID: 236091
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: [N+](=O)(c1cc(Oc2ccc(C=O)cc2)ccc1)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)Oc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9NO4/c15-9-10-4-6-12(7-5-10)18-13-3-1-2-11(8-13)14(16)17/h1-9H
• InChIKey: WNUVHWSDQVUOSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenoxy)benzaldehyde
• IUPAC Traditional name: 4-(3-nitrophenoxy)benzaldehyde
• Synonyms: 4-(3-nitrophenoxy)benzaldehyde

Database IDs

• MDL Number: MFCD12863614
• PubChem SID: 164292001
• PubChem CID: 54915250

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1260195
• LogD (pH = 7.4): 3.1260195
• Log P: 3.1260195
• Molar Refractivity: 66.2075 cm^3
• Polarizability: 24.42677 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 3.336

Product Information

• Purity: 95%